JAZL/ChemGist-CHON huggingface dataset:
SMILES: O([C@@H]1C=C2[C@H](CC[C@]3(C2CC[C@@H]3C(/C=C/C(C(C)C)C)C)C)[C@@]4([C@]1(O)C[C@@H](O)CC4)C)C
InChIKey: GQVCGTRDXSDAHC-OLZLCCFISA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: BLAZEIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Eritadenine
SMILES: O=C(O)[C@H](O)[C@H](O)Cn1c2ncnc(c2nc1)N
InChIKey: LIEMBEWXEZJEEZ-INEUFUBQSA-N
Synonyms: Eritadenine, d-eritadenine, 23918-98-1, Lentinacin, (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid, 41T27K4B9F, DTXSID00178632, 6-amino-alpha,beta-dihydroxy-9H-purine-9-butanoic acid, RefChem:591092, DTXCID60101123, 9H-PURINE-9-BUTANOIC ACID, 6-AMINO-ALPHA,BETA-DIHYDROXY-, (ALPHAR,BETAR)-, Lentysine, 4-(9-Adenyl)-D-erythro-2,3-dihydroxybutyric acid, Leutinacin, (2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid, 4-(6-Amino-9H-purin-9-yl)-4-deoxy-D-erythronic Acid, CHEMBL1095280, MMV689255, Lentysine;Lentinacin, D-4-(6-Amino-9H-purin-9-yl)-4-deoxyerythronic acid, UNII-41T27K4B9F, Erythronic acid, 4-(6-amino-9H-purin-9-yl)-4-deoxy-, D-, ERITADENINE [MI], 4-(6-Aminopurin-9-yl)-4-deoxy-D-erythronic Acid, SCHEMBL308656, orb1702297, CHEBI:220293, BDBM50316222, 9H-Purine-9-butanoic acid, 6-amino-alpha,beta-dihydroxy-, (R-(R*,R*))-, AKOS030254737, DB03769, FE22787, HY-114866, CS-0064520, NS00068883, SR-05000022549, 4-(6-Aminopurin-9-yl)- 4-deoxy-D-erythronic acid, SR-05000022549-1, Q15410938, (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-butanoic acid, 9H-PURINE-9-BUTANOIC ACID, 6-AMINO-.ALPHA.,.BETA.-DIHYDROXY-, (.ALPHA.R,.BETA.R)-
Theoretical properties:
molecular_formula: C9H11N5O4
molecular_weight: 253.22 g/mol
exact_mass: 253.08110385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 147 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Leutinacin is a member of 6-aminopurines.
chembl: ERITADENINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Eritadenine is a chemical compound found in shiitake mushrooms. Eritadenine is an inhibitor of S-adenosyl-L-homocysteine hydrolase (SAHH) and has hypocholesterolemic activity.
Compound: coprinol
SMILES: Oc1c(c(c(C)c2c1CC(C)(C)C2)CCO)C
InChIKey: GCMUHPCLXBXQDH-UHFFFAOYSA-N
Synonyms: coprinol, B82T7PI9DE, 1197922-03-4, 1H-Indene-5-ethanol, 2,3-dihydro-7-hydroxy-2,2,4,6-tetramethyl-, DTXSID601028194, 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3-dihydroinden-4-ol, RefChem:908627, DTXCID201513777, 2,3-Dihydro-7-hydroxy-2,2,4,6-tetramethyl-1H-indene-5-ethanol, UNII-B82T7PI9DE, Compound 2 - coprinol, SCHEMBL4090100, CHEMBL1075969, SCHEMBL29384001, CHEBI:209320, LMPR0103610001, Q15410922
Theoretical properties:
molecular_formula: C15H22O2
molecular_weight: 234.33 g/mol
exact_mass: 234.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Coprinol is a member of indanes.
chembl: COPRINOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Coprinol is an antibiotic isolated from Coprinus.
Compound: Sparassol
SMILES: O=C(OC)c1c(O)cc(OC)cc1C
InChIKey: PFVPJOAAHSOENR-UHFFFAOYSA-N
Synonyms: Sparassol, Methyl everninate, Methyl 2-hydroxy-4-methoxy-6-methylbenzoate, Sparassol [MI], UNII-49LGW9K0EH, 49LGW9K0EH, Methyl 4-methoxy-6-methylsalicylate, 2-Hydroxy-4-methoxy-6-methylbenzoic acid methyl ester, RefChem:184528, Methyl 2-hydroxy-4-methoxy-6-methylbenzoic acid, PFVPJOAAHSOENR-UHFFFAOYSA-N, 520-43-4, Everninate methyl, Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, methyl ester, 2-Hydroxy-4-methoxy-6-methyl-benzoic acid methyl ester, Spectrum2_000404, Spectrum3_000264, Spectrum4_000951, Spectrum5_001794, METHYL EVERNINIC ACID, BSPBio_001708, KBioGR_001562, SPECTRUM210924, SCHEMBL950536, SPBio_000328, CHEMBL1595401, CHEBI:92544, KBio3_001208, DTXSID901028412, CCG-38673, methyl 4-methoxy-6-methyl-salicylate, AKOS000278016, HY-W573700, SDCCGMLS-0066908.P001, NCGC00095818-01, NCGC00095818-02, DA-53073, PD119036, CS-0612495, Methyl 2-hydroxy-4-methoxy-6-methylbenzoate #, SR-05000002435, SR-05000002435-1, BRD-K31477169-001-01-3, Q15427855
Theoretical properties:
molecular_formula: C10H12O4
molecular_weight: 196.20 g/mol
exact_mass: 196.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-hydroxy-4-methoxy-6-methylbenzoic acid methyl ester is a methoxybenzoic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sparassol is an antibiotic and antifungal isolated from Sparassis crispa.
Compound: beta-ergocriptine
SMILES: O=C1N2[C@H]([C@@]3(O[C@](C(N3[C@@H]1[C@H](CC)C)=O)(NC(=O)[C@@H]4C=C5c6c7c([nH]cc7C[C@H]5N(C4)C)ccc6)C(C)C)O)CCC2
InChIKey: YYWXOXLDOMRDHW-SGVWFJRMSA-N
Synonyms: beta-ergocriptine, (4R,7R)-N-[(1S,2S,4R,7R)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide, (4R,7R)-N-((1S,2S,4R,7R)-7-((2S)-butan-2-yl)-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo(7.3.0.0^(2,6))dodecan-4-yl)-6-methyl-6,11-diazatetracyclo(7.6.1.0^(2,7).0^(12,16))hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide, RefChem:119360, GTPL988, SCHEMBL29771376, YYWXOXLDOMRDHW-SGVWFJRMSA-N, PDSP2_001492, Q15410300
Theoretical properties:
molecular_formula: C32H41N5O5
molecular_weight: 575.7 g/mol
exact_mass: 575.31076943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 42
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: α-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by <em>sec</em>-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when β-ergocryptine was separated from α-ergocryptine, is now referred to as α-ergocryptine.
wikipedia: Ergocryptine is an ergopeptine and one of the ergoline alkaloids. It is isolated from ergot or fermentation broth and it serves as starting material for the production of bromocriptine. Two isomers of ergocryptine exist, α-ergocryptine and β-ergocryptine. The beta differs from the alpha form only in the position of a single methyl group, which is a consequence of the biosynthesis in which the proteinogenic amino acid leucine is replaced by isoleucine. β-Ergocryptine was first identified in 1967 by Albert Hofmann.  Ergot from different sources have different ratios of the two isomers.
Compound: 3-Methylbutanal
SMILES: O=CCC(C)C
InChIKey: YGHRJJRRZDOVPD-UHFFFAOYSA-N
Synonyms: 3-Methylbutanal, ISOVALERALDEHYDE, 590-86-3, 3-Methylbutyraldehyde, Isovaleral, Isopentaldehyde, Butanal, 3-methyl-, Isoamylaldehyde, Isopentanal, Isovalerylaldehyde, Isovaleric aldehyde, beta-Methylbutanal, Isoamyl aldehyde, 1-Butanal, 3-methyl-, Butyraldehyde, 3-methyl-, FEMA No. 2692, Aldehyde isovalerianique, DTXSID1021619, 69931RWI96, NSC-404119, DTXCID201619, CHEBI:16638, RefChem:40317, 209-691-5, Iso-Valeraldehyde, 2-Methylbutanal-4, 3-Methyl-1-butanal, 3-Methyl-Butanal, iso-C4H9CHO, 3-methyl butanal, Butanal, methyl-, 3-Methylbutan-1-al, 3-Methyl butyraldehyde, MFCD00007014, NSC 404119, .beta.-Methylbutanal, 3-methyl-Butyraldehyde, CHEMBL18360, 26140-47-6, 3-Methylbutylaldehyde, beta-Methylbutyraldehyde, CCRIS 2945, HSDB 628, 3-Methylbutyraldehyde (natural), Aldehyde isovalerianique [French], EINECS 209-691-5, BRN 0773692, b-Methylbutanal, Methyl butanal, AI3-16106, isovaler aldehyde, UNII-69931RWI96, Bortezomib Impurity23, Isovaleraldehyde, 97%, ISOVALERIC-ALDEHYDE, EC 209-691-5, SCHEMBL16240, SCHEMBL42915, ISOVALERALDEHYDE [MI], 4-01-00-03291 (Beilstein Handbook Reference), SCHEMBL920173, ISOVALERALDEHYDE [HSDB], SCHEMBL3238737, SCHEMBL3955196, SCHEMBL4345084, SCHEMBL9021651, WLN: VH1Y1&1, 3-METHYL BUTANAL [FCC], Isovaleraldehyde, >=97%, FG, SCHEMBL10789600, SCHEMBL28216701, STR03918, Isovaleraldehyde, analytical standard, Tox21_200891, 3-METHYLBUTYRALDEHYDE [FHFI], BBL027631, BDBM50028832, MSK158402, NSC404119, STL146355, AKOS000118930, EBC-613096, Isovaleraldehyde, natural, >=95%, FG, NCGC00248867-01, NCGC00258445-01, CAS-590-86-3, FM140577, PD124039, I0192, NS00006828, EN300-18032, C07329, F094970, Q409554, F2190-0631, InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H, 3-METHYLBUTYRALDEHYDE-2,2-D2;3-Methylbutanal(2,2-D2);Isovaleraldehyde(2,2-D2)
Theoretical properties:
molecular_formula: C5H10O
molecular_weight: 86.13 g/mol
exact_mass: 86.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 6
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Apple-like odor
boiling_point: 198.5 °F at 760 mmHg (USCG, 1999)
melting_point: -60 °F (USCG, 1999)
density: 0.785 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Slightly soluble in water; soluble in ethanol, ethyl ether
flash_point: 55 °F (est.) (USCG, 1999)
vapor_pressure: 50.0 [mmHg]
Descriptions:
pubchem: 3-methylbutanal is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a volatile oil component, a flavouring agent, a Saccharomyces cerevisiae metabolite and a plant metabolite.
wikipedia: Isovaleraldehyde organic compound, also known as 3-methylbutanal, with the formula (CH3)2CHCH2CHO. It is an aldehyde, a colorless liquid at STP, and found in low concentrations in many types of food. Commercially it is used as a reagent for the production of pharmaceuticals, perfumes and pesticides.
Compound: (-)-Oliveroline
SMILES: O1c2c3-c4c(cccc4)[C@H](O)[C@@H]5c3c(CCN5C)cc2OC1
InChIKey: NVMGTUCOAQKLLO-IRXDYDNUSA-N
Synonyms: (-)-Oliveroline, WAA4YV3EE8, OLIVEROLINE, RefChem:168158, (12S,13S)-11-methyl-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaen-13-ol, 6,7,7a,8-Tetrahydro-7-methyl-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-ol, UNII-WAA4YV3EE8, 62560-99-0, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-ol, 6,7,7a,8-tetrahydro-7-methyl-, (7aS,8S)-, CHEMBL221034, orb2813849, NSC782326, NSC-782326, NCGC00488810-01
Theoretical properties:
molecular_formula: C18H17NO3
molecular_weight: 295.3 g/mol
exact_mass: 295.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 41.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Oliveroline is an anti-cholinergic aporphine alkaloid.
Compound: Darienine
SMILES: O=C1c2c(ccnc2-c3c1cc(O)c(c3OC)OC)C
InChIKey: BZDOUYRDEWHTCN-UHFFFAOYSA-N
Synonyms: Darienine, 111316-27-9, F33SQ49WKW, DTXSID70912106, 7-Hydroxy-8,9-dimethoxy-4-methyl-5H-indeno(1,2-b)pyridin-5-one, 5H-Indeno(1,2-b)pyridin-5-one, 7-hydroxy-8,9-dimethoxy-4-methyl-, RefChem:130961, DTXCID401341134, 7-hydroxy-8,9-dimethoxy-4-methylindeno(1,2-b)pyridin-5-one, UNII-F33SQ49WKW, CHEMBL449820, orb2814990, SCHEMBL28813169, 8,9-dimethoxy-4-methyl-1H-indeno[1,2-b]pyridine-5,7-dione, 7-HYDROXY-5,6-DIMETHOXYONYCHINE, Q15410901
Theoretical properties:
molecular_formula: C15H13NO4
molecular_weight: 271.27 g/mol
exact_mass: 271.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 68.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DARIENINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Darienine is an anti-cholinergic alkaloid.
Compound: noroliveroline
SMILES: O1c2c3-c4c(cccc4)[C@H](O)[C@@H]5c3c(CCN5)cc2OC1
InChIKey: CKIYSMRPIBQTHQ-HOTGVXAUSA-N
Synonyms: noroliveroline, Noroliveroline, (-)-, 97CWM52SAJ, 83730-14-7, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-8-ol, 6,7,7a,8-tetrahydro-, (7aS-cis)-, (+/-)-Noroliveroline, S35AKK5KUX, UNII-97CWM52SAJ, Noroliveroline, (+/-)-, (-)-NOROLIVEROLINE, CHEMBL464657, DTXSID301003743, NSC782327, NSC-782327, NCGC00488809-01, Q15426993, (7aS,8S)-6,7,7a,8-Tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-ol, (7aS,8S)-6,7,7a,8-Tetrahydro-2H,5H-benzo[g][1,3]benzodioxolo[6,5,4-de]quinolin-8-ol, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-ol, 6,7,7a,8-tetrahydro-, cis-, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-8-ol, 6,7,7a,8-tetrahydro-, cis-(+/-)-, 6,7,7a,8-Tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-ol, (12S,13S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol, 76582-18-8
Theoretical properties:
molecular_formula: C17H15NO3
molecular_weight: 281.30 g/mol
exact_mass: 281.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NOROLIVEROLINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Noroliveroline is an anticholinergic alkaloid.
Compound: SCHEMBL29445386
SMILES: O=C(OC)[C@@]12O[C@@H](C)[C@@]3(C1)C=CCN4[C@@H]3[C@@]5([C@@]2(O)Nc6ccccc56)CC4
InChIKey: YOQNZWXFGROKGY-KVKBDHCBSA-N
Synonyms: SCHEMBL29445386, DTXSID60911603, Q15427937, Methyl 2-hydroxy-6,7-didehydro-3,20-epoxyaspidospermidine-3-carboxylate, Methyl (20S)-2-hydroxy-2beta,5alpha,12beta,19alpha-6,7-didehydro-3,20-epoxyaspidospermidine-3alpha-carboxylate
Theoretical properties:
molecular_formula: C21H24N2O4
molecular_weight: 368.4 g/mol
exact_mass: 368.17360725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 71 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: XQ995N5UJF
SMILES: O=C1c2c(ccnc2-c3c1cc(OC)c(c3)OC)C
InChIKey: RBIBQZUFRNYSOK-UHFFFAOYSA-N
Synonyms: XQ995N5UJF, 122908-91-2, DTXSID401045603, 7,8-dimethoxy-4-methylindeno(1,2-b)pyridin-5-one, 7,8-DIMETHOXY-4-METHYLINDENO[1,2-B]PYRIDIN-5-ONE, RefChem:175143, DTXCID401527526, O-Methyloncodine, O-Methylisooncodine, UNII-XQ995N5UJF, 7,8-Dimethoxy-4-methyl-5H-indeno(1,2-b)pyridin-5-one, 5H-Indeno(1,2-b)pyridin-5-one, 7,8-dimethoxy-4-methyl-, CHEMBL464665, Q15424802
Theoretical properties:
molecular_formula: C15H13NO3
molecular_weight: 255.27 g/mol
exact_mass: 255.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 48.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: POLYFOTHINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Polyfothine is an anticholinergic alkaloid.
Compound: (-)-Eburnamine
SMILES: O[C@H]1n2c3c(cccc3)c4c2[C@@H]5N(CCC[C@@]5(C1)CC)CC4
InChIKey: HONLKDDLTAZVQV-NZSAHSFTSA-N
Synonyms: (-)-Eburnamine, 473-99-4, (14beta)-14,15-dihydroeburnamenin-14-ol, DTXSID201336068, RefChem:1049347, DTXCID40117308, 4201-84-7, (+)-Isoeburnamine, UNII-8TX88E57UY, Eburnamenin-14-ol, 14,15-dihydro-, (14beta)-, CHEBI:4739, SCHEMBL3683905, RGH-4406, C09146, AE-508/21134030, Q15410949
Theoretical properties:
molecular_formula: C19H24N2O
molecular_weight: 296.4 g/mol
exact_mass: 296.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 28.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Eburnamine is an alkaloid.
wikipedia: Eburnamine is an indole alkaloid in the aspidosperma group.  It has anticholinergic activity.
Compound: Isooncodine
SMILES: O=C1C(OC)=CC2=C3NC=CC(=C3C(C2=C1)=O)C
InChIKey: SQANFQYDLCUUNK-UHFFFAOYSA-N
Synonyms: Isooncodine, 122890-43-1, FJ5C9B526C, 7-hydroxy-8-methoxy-4-methylindeno[1,2-b]pyridin-5-one, 5H-Indeno(1,2-b)pyridin-5-one, 7-hydroxy-8-methoxy-4-methyl-, 7-hydroxy-8-methoxy-4-methylindeno(1,2-b)pyridin-5-one, 7-Hydroxy-8-methoxy-4-methyl-5H-indeno(1,2-b)pyridin-5-one, 7-Hydroxy-8-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one, 5H-Indeno[1,2-b]pyridin-5-one, 7-hydroxy-8-methoxy-4-methyl-, RefChem:914332, UNII-FJ5C9B526C, CHEMBL465438, orb2813850, SCHEMBL27971865, 8-methoxy-4-methyl-1H-indeno[1,2-b]pyridine-5,7-dione, DTXSID80924311, Q15426259
Theoretical properties:
molecular_formula: C14H11NO3
molecular_weight: 241.24 g/mol
exact_mass: 241.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 59.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Isooncodine is an anticholinergic alkaloid.  It was first synthesized in 1989 because it is an isomer of oncodine, an azafluorenone alkaloid derived from Meiogyne monosperma. It was first derived from the leaves of Polyalthia longifolia.
Compound: Phakellistatin 13
SMILES: O=C1N2[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(N[C@H](C(N[C@H](C(N[C@H]1Cc4c5c(cccc5)[nH]c4)=O)CC(C)C)=O)[C@H](O)C)=O)Cc6ccccc6)CCC2
InChIKey: GCYCNNNVEBIXIM-SKOSDCFOSA-N
Synonyms: Phakellistatin 13, DTXSID901045610, (6S,9S,15S,18S,21S,24S)-6-benzyl-21-((1R)-1-hydroxyethyl)-15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo(22.3.0.09,13)heptacosane-2,5,8,14,17,20,23-heptone, (6S,9S,15S,18S,21S,24S)-6-benzyl-21-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone, RefChem:172402, DTXCID901527533, (6S,9S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo(22.3.0.09,13)heptacosane-2,5,8,14,17,20,23-heptone, 493012-52-5, CHEMBL510827, SCHEMBL29779933, CHEBI:181743, Q15425278
Theoretical properties:
molecular_formula: C42H54N8O8
molecular_weight: 798.9 g/mol
exact_mass: 798.40646071 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 7
heavy_atom_count: 58
topological_polar_surface_area: 222 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phakellistatin 13 is an oligopeptide.
chembl: PHAKELLISTATIN 13 is a protein listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phakellistatin 13 is a cytotoxic cycloheptapeptide isolated from marine sponge.
Compound: (N-Tetrahydrofurfuryl)noroxymorphone
SMILES: O=C1[C@@H]2Oc3c(O)ccc4c3[C@]25[C@](O)([C@H](N(C[C@@H]6OCCC6)CC5)C4)CC1
InChIKey: JZVPTJLHOJSOLQ-JAYNPZNESA-N
Synonyms: (N-Tetrahydrofurfuryl)noroxymorphone, 62488-49-7, DTXSID30211526, RefChem:70180, DTXCID60134017, MR-2097, MR-2096, MR 2097, Morphinan-6-one, 4,5-epoxy-3,14-dihydroxy-17-((tetrahydro-2-furanyl)methyl)-, (5alpha,17(R))-, CHEMBL3302353, SCHEMBL29769898, (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[[(2R)-oxolan-2-yl]methyl]-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, Q15409376, 3,14-Dihydroxy-17-{[(2R)-oxolan-2-yl]methyl}-5alpha-4,5-epoxymorphinan-6-one
Theoretical properties:
molecular_formula: C21H25NO5
molecular_weight: 371.4 g/mol
exact_mass: 371.17327290 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 79.2 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.
Compound: Aviculin
SMILES: O1[C@@H](OC[C@@H]2[C@H](c3c(cc(OC)c(c3)O)C[C@H]2CO)c4cc(OC)c(O)cc4)[C@H](O)[C@H](O)[C@H]([C@@H]1C)O
InChIKey: FPJFPMQEUVMUKU-CDDCGRQRSA-N
Synonyms: Aviculin, 156765-33-2, DTXSID901045608, (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol, (2R,3R,4R,5R,6S)-2-(((1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy)-6-methyloxane-3,4,5-triol, RefChem:115785, DTXCID501527531, orb1744199, CHEMBL2332673, SCHEMBL29375551, HY-N10481, DA-50824, CS-0564663, Q15410250, (2R,3R,4R,5R,6S)-2-(((1S,2R,3R)-7-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy)-6-methyltetrahydro-2H-pyran-3,4,5-triol
Theoretical properties:
molecular_formula: C26H34O10
molecular_weight: 506.5 g/mol
exact_mass: 506.21519728 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 7
heavy_atom_count: 36
topological_polar_surface_area: 158 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AVICULIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Aviculin is a lignan. It is bio-active isolate of Pseudocydonia sinensis  or Polygonum aviculare.
SMILES: O=c1oc2c([C@@H](C(=O)OC[C@H]3O[C@@H](OC(=O)/C=C/c4cc(O)c(O)cc4)[C@H](O)[C@H]([C@@H]3O)O)CC2=O)c5c1cc(O)c(c5O)O
InChIKey: URJGURKNABRVCH-ATYMIDRYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: BALANOPHOTANNIN D is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: tazopsine
SMILES: O(c1c(O)c2c([C@@H](O)[C@@H]3NCC[C@@]24C3=C(OC)[C@@H](O)[C@H](C4)O)cc1)C
InChIKey: CQFMGBHPLGTYRE-ZERSTCQWSA-N
Synonyms: tazopsine, DTXSID201045607, RefChem:187625, DTXCID801527530, CHEMBL493786, SCHEMBL29446085, Q15427893, (1S,8R,9R,12S,13S)-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraene-3,8,12,13-tetrol
Theoretical properties:
molecular_formula: C18H23NO6
molecular_weight: 349.4 g/mol
exact_mass: 349.15253745 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 111 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: TAZOPSINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tazopsine is a plant-isolate morphinan.