JAZL/ChemGist-CHON huggingface dataset:
SMILES: O=C1[C@H]2C(=CC[C@H]3[C@H]4[C@](CC[C@@H]4C(=C)C)(C)CC[C@@]3(C[C@H]2[C@H](C1)C)C)C=O
InChIKey: XAYQASOMEVLRKN-QFYAOFDFSA-N
Theoretical properties:
molecular_formula: C25H36O2
molecular_weight: 368.6 g/mol
exact_mass: 368.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A natural product found in several <em>Aspergillus</em> species.
SMILES: O=C1O[C@H]([C@H](NC(=O)[C@@](O)([C@@]2(OC(/C(=C/C(C(=O)/C(=C/C)/C)C)/C)[C@@H](C)CC2)O)CC)C(=O)N3NCCC[C@@H]3C(=O)N(O)[C@@H](COC)C(N([C@@H](C(N4[C@@H](C(N[C@@H]1[C@@H](O)C)=O)CCCN4)=O)C)C)=O)C(C)C
InChIKey: GXVLICYFXVVWOH-RKMZHTRFSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Debromomarinone
SMILES: O=C1C=2O[C@]([C@@H]3CCC(=C[C@@H]3C2C(=O)c4c1c(O)cc(O)c4)C)(CCC=C(C)C)C
InChIKey: DPALYVVGGATILJ-UVNWJPITSA-N
Synonyms: Debromomarinone, (4aR,5S,12bS)-8,10-dihydroxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione, (4aR,5S,12bS)-8,10-dihydroxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-3,4,4a,12b-tetrahydronaphtho(2,3-c)isochromene-7,12-dione, RefChem:131139, SCHEMBL29387240, CHEBI:203718, DTXSID101336053, 146488-64-4
Theoretical properties:
molecular_formula: C25H28O5
molecular_weight: 408.5 g/mol
exact_mass: 408.19367399 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 30
topological_polar_surface_area: 83.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Debromomarinone is an organic heterotricyclic compound and an organooxygen compound.
wikipedia: Debromomarinone is a chemical compound isolated from marine actinomycetes.
Compound: 6159-56-4
SMILES: OC1C2=Nc3c(cccc3)CN2CC1
InChIKey: YIICVSCAKJMMDJ-UHFFFAOYSA-N
Synonyms: 6159-56-4, 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol, (+/-)-Vasicine, Vasicine, dl-, Vasicine, (+/-)-, 1H,2H,3H,9H-PYRROLO[2,1-B]QUINAZOLIN-3-OL, Vasicine (Peganine), 0VFV53RMC2, l-Peganine, CHEMBL1186527, 1,2,3,9-Tetrahydropyrrolo(2,1-b)quinazolin-3-ol, NSC685523, (+/-)-Peganine, Pyrrolo[2,1-b]quinazolin-3-ol, 1,2,3,9-tetrahydro-, (3S)-, DL-Peganine, DL-Vasicine, Peganine (hydrochloride), NSC28595, Peganine, (+/-), UNII-0VFV53RMC2, ()-asicine, ()-Peganine, MFCD01544498, ( inverted exclamation markA)-Vasicine, (A+/-)-Vasicine, (+/-)?-Peganine, (+/-)?-?Vasicine, L-PEGANIN, L-VASICIN, orb3132241, SCHEMBL1923629, PEGANINE, (+/-)-, SCHEMBL31122825, HY-N7031R, CHEBI:181180, DTXSID701317988, HMS5107C05, ALBB-020898, GAA15956, HY-N7031, BDBM50594705, STK030150, VASICINE (+/-)-FORM [MI], AKOS004119833, AKOS017259379, CCG-208521, NSC-685523, ( inverted exclamation markA)?-?Vasicine, LS-06379, NCI60_030781, ST012797, DB-081892, CS-0101600, NS00044012, 4,5-dihydropyrrolidino[2,1-b]quinazolin-1-ol, E88612, AH-214/20712011, ( inverted exclamation markA)?-?Vasicine (Standard), Q15427948
Theoretical properties:
molecular_formula: C11H12N2O
molecular_weight: 188.23 g/mol
exact_mass: 188.094963011 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 35.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol is a member of quinazolines.
wikipedia: Vasicine (peganine) is a quinazoline alkaloid. It is found in Justicia adhatoda, after which it is named. It is additionally found in Peganum harmala.
Vasicine has been compared to theophylline both in vitro and in vivo.  It has also been studied in combination with the related alkaloid vasicinone.  Both the alkaloids in combination (1:1) showed pronounced bronchodilatory activity in vivo and in vitro. Both alkaloids are also respiratory stimulants. Vasicine has a cardiac–depressant effect, while vasicinone is a weak cardiac stimulant; the effect can be normalized by combining the alkaloids. Vasicine is reported to have a uterine stimulant effect.
Compound: VASICINONE
SMILES: O=c1n2c(nc3c1cccc3)[C@@H](O)CC2
InChIKey: SDIVYZXRQHWCKF-VIFPVBQESA-N
Synonyms: VASICINONE, 486-64-6, (-)-Vasicinone, l-Vasicinone, G6T5819NXM, (3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one, (3S)-3-hydroxy-2,3-dihydro-1H-pyrrolo(2,1-b)quinazolin-9-one, RefChem:193788, (3S)-3-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one, (S)-3-Hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one, C10744, AC1L9DON, UNII-G6T5819NXM, Vasicinone (Standard), 3-hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one, Vasicinone, analytical standard, CHEBI:9936, orb1297732, orb3140787, CHEMBL3120244, SCHEMBL29638891, HY-N1100R, DTXSID80964090, (3S)-2,3-dihydro-3-hydroxypyrrolo[2,1-b]quinazolin-9(1H)-one, HY-N1100, MSK191187, ZINC00265484, AKOS030485960, EBC-617744, DA-58962, MS-23092, XV164987, CS-0016388, E80802, Q15427947, (3S)-3-Hydroxy-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one, Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3-hydroxy-, (R)-, PYRROLO(2,1-.BETA.)QUINAZOLIN-9(1H)-ONE, 2,3-DIHYDRO-3-HYDROXY-, (3S)-
Theoretical properties:
molecular_formula: C11H10N2O2
molecular_weight: 202.21 g/mol
exact_mass: 202.074227566 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 52.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Vasicinone is a member of quinazolines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Vasicinone is a quinazoline alkaloid.  It shows bronchodilator action in vitro but bronchoconstrictor action in vivo. Vasicinone was shown to have an antianaphylactic action. It has been found within Peganum harmala.
Vasicinone has also been studied in combination with the related alkaloid vasicine.  Both the alkaloids in combination (1:1) showed pronounced bronchodilatory activity in vivo and in vitro. Both alkaloids are also respiratory stimulants. Vasicine has a cardiac–depressant effect, while vasicinone is a weak cardiac stimulant; the effect can be normalized by combining the alkaloids. Vasicine is reported to have a uterine stimulant effect.
Compound: Corynebactin
SMILES: O=C1O[C@@H]([C@H](NC(=O)CNC(=O)c2c(O)c(O)ccc2)C(=O)O[C@H](C)[C@@H](C(O[C@@H]([C@@H]1NC(=O)CNC(=O)c3c(O)c(O)ccc3)C)=O)NC(=O)CNC(=O)c4c(O)c(O)ccc4)C
InChIKey: RCQTVEFBFUNTGM-BDVHUIKKSA-N
Synonyms: Corynebactin, Bacillibactin, 95536-41-7, 36PG6K45CP, CHEBI:31432, DTXSID101045559, N,N',N''-{[(2R,3S,6R,7S,10R,11S)-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[imino(2-oxoethane-2,1-diyl)]}tris(2,3-dihydroxybenzamide), N-(2-(((2R,3S,6R,7S,10R,11S)-7,11-BIS((2-((2,3-DIHYDROXYBENZOYL)AMINO)ACETYL)AMINO)-2,6,10-TRIMETHYL-4,8,12-TRIOXO-1,5,9-TRIOXACYCLODODEC-3-YL)AMINO)-2-OXOETHYL)-2,3-DIHYDROXYBENZAMIDE, N-[2-[[(2R,3S,6R,7S,10R,11S)-7,11-bis[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-2-oxoethyl]-2,3-dihydroxybenzamide, N,N',N''-(((2R,3S,6R,7S,10R,11S)-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(imino(2-oxoethane-2,1-diyl)))tris(2,3-dihydroxybenzamide), RefChem:916647, DTXCID101527484, 95536-04-2, 9-Gln-beta-lipotropin, beta-Lipotropin, gln(9)-, 9-Glutamine-beta-lipotropin, beta-Lipotropin, glutamine(9)-, UNII-36PG6K45CP, SCHEMBL18913548, EX-A15008, 2,3-dihydroxybenzoate-glycine-threonine trimeric ester, Q14931586, L-THREONINE, N-(2,3-DIHYDROXYBENZOYL)GLYCYL-, TRIMOL. (2->2'),(2'->2''),(2''->2)-TRILACTONE, N,N',N''-((((2R,3S,6R,7S,10R,11S)-2,6,10-Trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl)tris(azanediyl))tris(2-oxoethane-2,1-diyl))tris(2,3-dihydroxybenzamide)
Theoretical properties:
molecular_formula: C39H42N6O18
molecular_weight: 882.8 g/mol
exact_mass: 882.25555851 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 12
heavy_atom_count: 63
topological_polar_surface_area: 375 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Corynebactin is a crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron. It has a role as a metabolite and a bacterial metabolite. It is a member of catechols, a crown compound and a macrocyclic lactone.
chebi: A crown compound that is enterobactin in which the <em>pro</em>-<i>R</i> hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of <em>Bacillus subtilis</em>, used for the acquisition of iron.
wikipedia: Bacillibactin is a catechol-based siderophore secreted by members of the genus Bacillus, including Bacillus anthracis and Bacillus subtilis. It is involved in the chelation of ferric iron (Fe3+) from the surrounding environment and is subsequently transferred into the bacterial cytoplasm via the use of ABC transporters.
Compound: UVL6VJD7YC
SMILES: n12c3c(cccc3)cc1CCNCC2
InChIKey: XORPZYQOYUSNCQ-UHFFFAOYSA-N
Synonyms: UVL6VJD7YC, 2,3,4,5-Tetrahydro-1H-[1,4]diazepino[1,7-a]indole, PNU-181731, 364344-56-9, 2,3,4,5-tetrahydro-1h-(1,4)diazepino(1,7-a)indole, DTXSID201045564, THDA-I cpd, RefChem:81252, DTXCID601527489, UNII-UVL6VJD7YC, CHEMBL312258, 1H,2H,3H,4H,5H-(1,4)Diazepino(1,7-a)indole, 1H-(1,4)Diazepino(1,7-a)indole, 2,3,4,5-tetrahydro-, SCHEMBL6711152, SCHEMBL29391845, XORPZYQOYUSNCQ-UHFFFAOYSA-N, BDBM50130087, L021405, Q15409348
Theoretical properties:
molecular_formula: C12H14N2
molecular_weight: 186.25 g/mol
exact_mass: 186.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 17 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: PNU-181731 is a drug which acts as an agonist at serotonin 5-HT2 receptors, with strongest binding affinity for the 5-HT2C subtype at 4.8nM, and weaker 5-HT2A affinity of 18nM. It has anxiolytic effects in animal studies with around one tenth the potency of alprazolam and no significant ataxia or other side effects noted. It is a cyclized isotryptamine related to the ibogalogs.
Compound: Aspidospermidine
SMILES: N12[C@@H]3[C@@](CC[C@@H]4[C@]3(c5c(cccc5)N4)CC1)(CCC2)CC
InChIKey: YAAIPCQYJYPITK-NCXUSEDFSA-N
Synonyms: Aspidospermidine, 38EV97NHY2, CHEBI:38486, DTXSID301045567, 2912-09-6, RefChem:916385, DTXCID301527492, 12-ethyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6-triene, (1R,9R,12R,19R)-12-Ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene, (+/-)-Aspidospermidine, Aspidospermidine, (+)-, MP7R4SKZ5T, Aspidospermidine, (+/-)-, SCHEMBL9082745, SCHEMBL9091821, SCHEMBL11869966, SCHEMBL20943630, (1R,9R,12R,19S)-12-Ethyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6-triene, [3aR-(3aalpha,5abeta,10bR*,13aalpha)]-3a-Ethyl-2,3,3a,4,5,5a,6,11,12,13a-decahydro-1H-indolizino[8,1-cd]carbazole, 1H-Indolizino[8,1-cd]carbazole, 3a-ethyl-2,3,3a,4,5,5a,6,11,12,13a-decahydro-, [3aR-(3aalpha,5abeta,10bR*,13aalpha)]-, 7689-02-3, rel-(3aR,3a1R,5aR,10bR)-3a-ethyl-2,3,3a,3a1,4,5,5a,6,11,12-decahydro-1H-indolizino[8,1-cd]carbazole
Theoretical properties:
molecular_formula: C19H26N2
molecular_weight: 282.4 g/mol
exact_mass: 282.209598838 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 15.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aspidospermidine is an Aspidosperma alkaloid and an indole alkaloid fundamental parent.
wikipedia: Aspidospermidine is an alkaloid isolated from plants in the genus Aspidosperma. It has been a popular target for total synthesis, due in part to the fact that it provides a good showcase for synthetic strategies but also because the structure is similar to many other important bioactive molecules.
SMILES: O=c1c2c(oc(c1)-c3cc(O)c(O)cc3)cc(OC4OC(C(=O)[O-])C(O)C(C4O)O)cc2O
InChIKey: VSUOKLTVXQRUSG-UHFFFAOYSA-M
Theoretical properties:
molecular_formula: C21H17O12-
molecular_weight: 461.4 g/mol
exact_mass: 461.07200097 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 3
heavy_atom_count: 33
topological_polar_surface_area: 206 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A luteolin glucosiduronic acid consisting of luteolin having a β-<small>D</small>-glucosiduronic acid residue attached at the 7-position.
Compound: Dihydrocuscohygrine
SMILES: OC(C[C@H]1N(CCC1)C)C[C@H]2N(CCC2)C
InChIKey: UOJNOOLFFFFKNA-RYUDHWBXSA-N
Synonyms: Dihydrocuscohygrine, Dihydrocuscohygrine, (-)-, S8NA96NN7T, 58131-40-1, DTXSID901045577, 1,3-bis[(2S)-1-methylpyrrolidin-2-yl]propan-2-ol, 1,3-bis((2S)-1-methylpyrrolidin-2-yl)propan-2-ol, RefChem:133779, DTXCID401527502, Cuscohygrinol, (-)-Dihydrocuscohygrine, UNII-S8NA96NN7T, 1,3-Bis((S)-1-methylpyrrolidin-2-yl)propan-2-ol, (2S)-1-Methyl-alpha-(((2S)-1-methyl-2-pyrrolidinyl)methyl)-2-pyrrolidineethanol, dl-Dihydrocuscohygrine, (+/-)-Dihydrocuscohygrine, Dihydrocuscohygrine, (+/-)-, JDH5G8342F, Q15634215, (2S)-1-METHYL-.ALPHA.-(((2S)-1-METHYL-2-PYRROLIDINYL)METHYL)-2-PYRROLIDINEETHANOL, 2-Pyrrolidineethanol, 1-methyl-alpha-[(1-methyl-2-pyrrolidinyl)methyl]-, (R*,R*)-(+/-)-, 2-Pyrrolidineethanol, 1-methyl-alpha-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-, (2R)-rel-, rel-(2R)-1-Methyl-alpha-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-2-pyrrolidineethanol, 80366-09-2
Theoretical properties:
molecular_formula: C13H26N2O
molecular_weight: 226.36 g/mol
exact_mass: 226.204513457 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 26.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dihydrocuscohygrine is an alkaloid that has been isolated from coca leaves.
SMILES: O1[C@@H](OC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: KHPCPRHQVVSZAH-GUNCLKARSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O1[C@@H](OC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO[C@@H]3O[C@@H](CO)[C@@H]([C@H]3O)O)O
InChIKey: IEBFEMIXXHIISM-YZOUKVLTSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Saringosterol
SMILES: OC(C=C)(C(C)C)CC[C@H]([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)CC2)CC1)C)C
InChIKey: OPGVEUGCNGNPSX-SVSQYMGHSA-N
Synonyms: Saringosterol, 24-vinyl-cholest-5-ene-3beta,24-diol, DTXSID001045582, (3S,8S,9S,10R,13R,14S,17R)-17-((2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, RefChem:181426, DTXCID901527507, 6901-60-6, 6901-60-6 (racemic), CHEMBL252366, orb1740616, 24-hydroxy-24-vinylcholesterol, SCHEMBL23567091, LMST01040167, (3S,8S,9S,10R,13R,14S,17R)-17-((2R)-5-hydroxy-5-isopropylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, Q15426985
Theoretical properties:
molecular_formula: C29H48O2
molecular_weight: 428.7 g/mol
exact_mass: 428.365430770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 31
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SARINGOSTEROL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Saringosterol is an isolate of Lessonia nigrescens that has activity against Mycobacterium tuberculosis.
Compound: AGOSTEROL A
SMILES: O=C(O[C@H]1C=C2[C@H]([C@H](O)C[C@]3([C@H]2CC[C@@H]3[C@@H]([C@H](O)CCC(C)C)C)C)[C@@]4([C@@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)CC4)C)C
InChIKey: SUIRSZOPEPPNGJ-JGEDILIOSA-N
Synonyms: AGOSTEROL A, 213549-32-7, YTC6258TAR, DTXSID701045583, Cholest-7-ene-3,4,6,11,22-pentol, 3,4,6-triacetate, (3beta,4beta,5alpha,6alpha,11alpha,22R)-, RefChem:110195, DTXCID601527508, ((3S,4R,6S,10R,11R,13R,17R)-4,6-diacetyloxy-11-hydroxy-17-((2S,3R)-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate, UNII-YTC6258TAR, CHEMBL82446, orb1698675, SCHEMBL29930567, AKOS040750203, (1R,3aR,5S,5aS,6R,7S,9aR,9bR,10R,11aR)-6,7-bis(acetyloxy)-10-hydroxy-1-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-yl acetate, Q15410233, [(3S,4R,5S,6S,9R,10R,11R,13R,14R,17R)-4,6-diacetyloxy-11-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate, Cholest-7-ene-3,4,6,11,22-pentol, 3,4,6-triacetate,      (3beta,4beta,5alpha,6alpha,11alpha,22R)-, CHOLEST-7-ENE-3,4,6,11,22-PENTOL, 3,4,6-TRIACETATE, (3.BETA.,4.BETA.,5.ALPHA.,6.ALPHA.,11.ALPHA.,22R)-
Theoretical properties:
molecular_formula: C33H52O8
molecular_weight: 576.8 g/mol
exact_mass: 576.36621861 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 41
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AGOSTEROL A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Agosterol A is a bio-active sterol which may have applications in removing multi-drug resistance in various cancers. It was first isolated from marine sponge but has also been produced synthetically.
SMILES: O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](CC/C(=C/C)/C(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: OSELKOCHBMDKEJ-WGMIZEQOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 3β-sterol consisting of stigmastan-3β-ol with double bonds at positions 5 and 24(28). The double bond at postion 24(28) adopts a <i>Z</i>-configuration.
chembl: ISOFUCOSTEROL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Phaeochromycin A
SMILES: O=c1oc(-c2c3c(c(O)cc2CCC)c(O)ccc3)cc(c1)O
InChIKey: XGGZRXUATHGLQU-UHFFFAOYSA-N
Synonyms: Phaeochromycin A, Phaeochromycins A, CHEMBL487190, SCHEMBL29884846, CHEBI:227730, DTXSID201043601, BDBM50241926, 865795-52-4, Q15425279, 6-(4,5-dihydroxy-2-propylnaphthalen-1-yl)-4-hydroxypyran-2-one
Theoretical properties:
molecular_formula: C18H16O5
molecular_weight: 312.3 g/mol
exact_mass: 312.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phaeochromycin A is a member of naphthols.
chembl: PHAEOCHROMYCINS A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phaeochromycin A is an anti-inflammatory polyketide isolated from Streptomyces.
SMILES: O=C(NCC(C)C)/C=C/C=C/c1cc2OCOc2cc1
InChIKey: WHAAPCGHVWVUEX-GGWOSOGESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PIPERLONGUMININE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: ungiminorine
SMILES: O1c2c(cc3CN4CC=C5[C@@H]4[C@H](c3c2)[C@H](O)[C@@H](OC)[C@@H]5O)OC1
InChIKey: ZQLQBAUVRGDBJL-BIVLZKPYSA-N
Synonyms: ungiminorine, DTXSID401045584, 27857-09-6, (1S,16R,17R,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,14-tetraene-16,18-diol, (1S,16R,17R,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo(10.6.1.02,10.04,8.015,19)nonadeca-2,4(8),9,14-tetraene-16,18-diol, RefChem:193124, DTXCID301527509, CHEMBL497276, SCHEMBL31574658, BDBM50269180, Q15427954
Theoretical properties:
molecular_formula: C17H19NO5
molecular_weight: 317.34 g/mol
exact_mass: 317.12632271 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 71.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: UNGIMINORINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ungiminorine is an acetylcholinesterase inhibitor isolated from Narcissus.
Compound: Terminaline
SMILES: O[C@@H]1[C@@H](O)CC[C@]2([C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@@H](N(C)C)C)C)C
InChIKey: QTNGLMWAVBOBLJ-RCFZRFIHSA-N
Synonyms: Terminaline, 15112-49-9, (3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol, (3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene-3,4-diol, RefChem:187984, 46M5QL9VR7, CHEMBL2087212, C10825, AC1L42TG, (20S)-20-(Dimethylamino)-5alpha-pregnane-3beta,4alpha-diol, UNII-46M5QL9VR7, CHEBI:9455, orb2942967, SCHEMBL29351441, DTXSID60934175, (1S,3aS,3bS,5aR,6S,7S,9aR,9bS,11aS)-1-[(1S)-1-(dimethylamino)ethyl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol, NS00094292, Q15427892, (3.BETA.,4.ALPHA.,5.ALPHA.,20S)-20-(DIMETHYLAMINO)PREGNANE-3,4-DIOL, 5.ALPHA.-PREGNANE-3.BETA.,4.ALPHA.-DIOL, 20.ALPHA.-(DIMETHYLAMINO)-, PREGNANE-3,4-DIOL, 20-(DIMETHYLAMINO)-, (3.BETA.,4.ALPHA.,5.ALPHA.,20S)-
Theoretical properties:
molecular_formula: C23H41NO2
molecular_weight: 363.6 g/mol
exact_mass: 363.313729551 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 26
topological_polar_surface_area: 43.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Terminaline is a corticosteroid hormone.
chembl: TERMINALINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Terminaline is a steroidal alkaloid isolated from Sarcococca.
Compound: CHEMBL76494
SMILES: O1c2c3n(c4CCNCCc4c3ccc2)CC1
InChIKey: KMVAXNRPZRSLSY-UHFFFAOYSA-N
Synonyms: CHEMBL76494, PHA-57378, PHA-57378 free base, SCHEMBL6498273, SCHEMBL29391193, 86G23YCN73, BDBM50130081, 303799-62-4, Q15409351, 1,2,8,9,10,11-Hexahydro-7H-3-oxa-9,11b-diaza-cyclohepta[a]acenaphthylene, 1,2,8,9,10,11-Hexahydro-7H-azepino[4',5':4,5]pyrrolo[1,2,3-de][1,4]benzoxazine, 7H-Azepino[4',5':4,5]pyrrolo[1,2,3-de][1,4]benzoxazine, 1,2,8,9,10,11-hexahydro-, 14-oxa-1,5-diazatetracyclo[7.7.1.0{2,8}.0{13,17}]heptadeca-2(8),9(17),10,12-tetraene
Theoretical properties:
molecular_formula: C14H16N2O
molecular_weight: 228.29 g/mol
exact_mass: 228.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 26.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.