JAZL/ChemGist-CHON huggingface dataset:
SMILES: N(\C(=N\CC(CCCC)CC)\N)=C(\NCCCCCCN/C(=N/C(=N\CC(CCCC)CC)/N)/N)/N
InChIKey: LFVVNPBBFUSSHL-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge.
chembl: ALEXIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=C(OC)CCC/C=C\C[C@@H]1[C@@H](C#C[C@@H](O)CCC2CCCCC2)[C@H](O)C[C@@H]1O
InChIKey: OZDSQCVLNUIYLN-JNAAKWLTSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ALFAPROSTOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Alifedrine
SMILES: O=C(C1CCCCC1)CCN[C@H]([C@H](O)c2ccccc2)C
InChIKey: UEELVIXXTBPOCF-KSSFIOAISA-N
Synonyms: Alifedrine, Alifedrina, 78756-61-3, Alifedrinum, K2PM66M0VQ, DTXSID00229274, 1-Propanone, 1-cyclohexyl-3-((2-hydroxy-1-methyl-2-phenylethyl)amino)-, (R-(R*,S*))-, RefChem:907554, DTXCID20151765, 1-Cyclohexyl-3-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)-1-propanone, Alifedrine [INN], 1-cyclohexyl-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]propan-1-one, 1-cyclohexyl-3-{[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino}propan-1-one, Alifedrinum [Latin], Alifedrina [Spanish], UNII-K2PM66M0VQ, ALIFEDRINE [MART.], SCHEMBL2108978, CHEMBL2104023, NS00125614, Q15633918, 1-Cyclohexyl-3-(((alphaS,betaR)-beta-hydroxy-alpha-methylphenethyl)amino)-1-propanone, 1-CYCLOHEXYL-3-(((.ALPHA.S,.BETA.R)-.BETA.-HYDROXY-.ALPHA.-METHYLPHENETHYL)AMINO)-1-PROPANONE
Theoretical properties:
molecular_formula: C18H27NO2
molecular_weight: 289.4 g/mol
exact_mass: 289.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 49.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ALIFEDRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Alifedrine (INNTooltip International Nonproprietary Name; developmental code name D-13625) is a drug described as a sympathomimetic and cardiotonic or positive inotropic agent which was never marketed. It is a β-adrenergic receptor partial agonist and was studied in the treatment of heart failure. The drug is taken by mouth or intravenously. It is a β-hydroxylated substituted amphetamine derivative.
Compound: 1-(5-Hydroxy-5-methylhexyl)-3-methylxanthine
SMILES: O=c1n(c(=O)c2[nH]cnc2n1C)CCCCC(O)(C)C
InChIKey: NWXULHNEYYFVMF-UHFFFAOYSA-N
Synonyms: 1-(5-Hydroxy-5-methylhexyl)-3-methylxanthine, RefChem:907407, Albifylline, 107767-55-5, Hwa-138, Hwa 138, Albifylline [INN], A 81-3138, 1-(5-Hydroxy-5-methylhexyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione, 1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione, A3E4BQL3WG, UNII-A3E4BQL3WG, DTXSID20148236, hwa138, orb1701230, SCHEMBL4279105, 1H-Purine-2,6-dione, 3,7-dihydro-1-(5-hydroxy-5-methylhexyl)-3-methyl-, AKOS040747788, NS00123916, A-81-3138, Q15633916
Theoretical properties:
molecular_formula: C13H20N4O3
molecular_weight: 280.32 g/mol
exact_mass: 280.15354051 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 20
topological_polar_surface_area: 89.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Damascenine
SMILES: O=C(OC)c1c(NC)c(OC)ccc1
InChIKey: ZRWJIZYZTLTXJI-UHFFFAOYSA-N
Synonyms: Damascenine, methyl 3-methoxy-2-(methylamino)benzoate, 483-64-7, Nigelline, 2TU4DLG5R3, 3-Methoxy-2-(methylamino)benzoic acid methyl ester, DTXSID60197480, RefChem:130836, DTXCID70119971, Benzoic acid, 3-methoxy-2-(methylamino)-, methyl ester, METHYLDAMASCENINE, UNII-2TU4DLG5R3, AC1L2I6J, Damascenin, MFCD05663694, DAMASCENINE [MI], 2-(methylamino)-m-anisic acid methyl ester, SureCN2684575, CHEBI:4311, SCHEMBL2684575, SCHEMBL29453820, 5296-80-0 (hydrochloride), AKOS006292969, methyl3-methoxy-2-(methylamino)benzoate, DB-351966, G11079, METHYL 2-(METHYLAMINO)-3-METHOXYBENZOATE, Q1158234, M-ANISIC ACID, 2-(METHYLAMINO)-, METHYL ESTER
Theoretical properties:
molecular_formula: C10H13NO3
molecular_weight: 195.21 g/mol
exact_mass: 195.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Damascenine is a methoxybenzoic acid.
wikipedia: Damascenine is an alkaloid found in the plant Nigella damascena.
Compound: Nigellone
SMILES: O=C1C=C(C(=O)C2C1(C3C(=O)C(C(C)C)=CC(C23C)=O)C)C(C)C
InChIKey: FPRGRROJPRIHJP-UHFFFAOYSA-N
Synonyms: Nigellone, 39461-20-6, RefChem:927753, Dithymoquinone, SCHEMBL29453831, DTXSID701045771, NSC709309, NSC-709309, 4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylene-1,4,5,8-tetrone, Q15633913
Theoretical properties:
molecular_formula: C20H24O4
molecular_weight: 328.4 g/mol
exact_mass: 328.16745924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 68.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Paliclavine
SMILES: O[C@@H](C(=C)C)[C@@H]1c2c3c([nH]cc3C[C@H]1NC)ccc2
InChIKey: RYJKMWDFKMAASW-BMFZPTHFSA-N
Synonyms: Paliclavine, 52052-66-1, (1R)-2-methyl-1-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol, DTXSID70200015, (1R)-2-methyl-1-((4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo(cd)indol-5-yl)prop-2-en-1-ol, RefChem:906334, DTXCID70122506, (4R)-(4 alpha,5 beta(R*)))-1,3,4,5-tetrahydro-4-(methylamino)-alpha-(1-methylethenyl)benz(cd) indole-5-methanol, (alphaR,4R,5R)-1,3,4,5-Tetrahydro-4-(methylamino)-alpha-(1-methylethenyl)benz(cd)indole-5-methanol, CHEBI:198490, DB-299832, Q15633912, (4R)-(4alpha,5beta(R*))-1,3,4,5-Tetrahydro-4-(methylamino)-alpha-(1-methylethenyl)benz(cd)indole-5-methanol, (4R,5r,alphar)-1,3,4,5-tetrahydro-4-(methylamino)-alpha-(1-methylethenyl )benz[cd]indole-5-methanol
Theoretical properties:
molecular_formula: C16H20N2O
molecular_weight: 256.34 g/mol
exact_mass: 256.157563266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 48.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Paliclavine is an alkaloid.
wikipedia: Paliclavine is an ergot alkaloid precursor.
Compound: Rubiadin
SMILES: O=C1c2c(O)c(c(O)cc2C(=O)c3c1cccc3)C
InChIKey: IRZTUXPRIUZXMP-UHFFFAOYSA-N
Synonyms: Rubiadin, 117-02-2, 1,3-dihydroxy-2-methylanthracene-9,10-dione, 9,10-Anthracenedione, 1,3-dihydroxy-2-methyl-, 1,3-dihydroxy-2-methyl-9,10-anthracenedione, CY0UH3X06R, CHEBI:69533, 1,3-dihydroxy-2-methyl-anthracene-9,10-dione, DTXSID90151651, C.I. 75350, RefChem:883928, DTXCID4074142, 1,3-dihydroxy-2-methylanthraquinone, Rubiadine, CCRIS 4533, MFCD02752095, 1,3-dihydroxy-2-methyl-9,10-anthraquinone, UNII-CY0UH3X06R, Rubiadin (Standard), RUBIADIN [MI], Rubiadin, analytical standard, CHEMBL251251, orb1303030, orb3140462, SCHEMBL1426928, SCHEMBL29665059, SCHEMBL30260037, HY-N0444R, IRZTUXPRIUZXMP-UHFFFAOYSA-N, AAA11702, HY-N0444, 1,3-DIHYDROXY-2-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE, 1,3-dihydroxy-2-methyl anthraquinone, 1,3-Dihydroxy-2-methylanthraquinone", AKOS015914028, EBC-615422, AC-34383, AS-79868, DB-025540, 1,3-dihydroxy-2-methyl-910-anthracenedione, 1,3-dihydroxy-2-methylanthra-9,10-quinone, CS-0008978, NS00094830, ANTHRAQUINONE, 1,3-DIHYDROXY-2-METHYL-, A1-06841, Q15633911
Theoretical properties:
molecular_formula: C15H10O4
molecular_weight: 254.24 g/mol
exact_mass: 254.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rubiadin is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 3 and a methyl group at position 2. It has been isolated from Rubia yunnanensis. It has a role as an antioxidant, an antibacterial agent, a hepatoprotective agent and a plant metabolite.
chebi: A dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 3 and a methyl group at position 2. It has been isolated from <em>Rubia yunnanensis</em>.
chembl: Rubiadin is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Rubiadin is a bioactive anthraquinone dye that occurs naturally in several plant species, including Morinda citrifolia.
Compound: 28343-22-8
SMILES: O(c1c(O)c(OC)cc(c1)C=C)C
InChIKey: QHJGZUSJKGVMTF-UHFFFAOYSA-N
Synonyms: 28343-22-8, 4-vinylsyringol, 4-ETHENYL-2,6-DIMETHOXYPHENOL, vinylsyringol, ZB5OK5EX8B, DTXSID30865427, RefChem:901961, DTXCID20813836, 848-947-6, 2,6-Dimethoxy-4-vinylphenol, Phenol, 4-ethenyl-2,6-dimethoxy-, canolol, MFCD02094170, 31872-14-7, 4-vinyl-2,6-dimethoxyphenol, 2,6-DIMETHOXY-4-ETHENYLPHENOL, SYRINGLYETHENE, UNII-ZB5OK5EX8B, SCHEMBL727024, 2,6-dimethoxy-4-vinyl phenol, 2,6-dimethoxy-4-vinyl-phenol, orb1296926, 3,5-dimethoxy-4-hydroxystyrene, 4-Ethenyl-2,6-dimethoxy-phenol, CHEBI:197097, DBA34322, Phenol, 4-ethenyl, 2,6-dimethoxy, AKOS006280218, EBC-616695, HY-W160560, MSK159445-100M, AS-44341, DA-70091, PD200313, PHENOL, 2,6-DIMETHOXY-4-VINYL-, SY031884, PHENOL, 2,6-DIMETHOXY-4-ETHENYL-, CS-0217967, NS00124669, EN300-95459, A10896, 3,5-dimethoxy-4-hydroxystyrene (4-vinylsyringol), F542344, Q15634956, 4-Ethenyl-2,6-Dimethoxy-Phenol Solution in Methanol, 100ug/mL
Theoretical properties:
molecular_formula: C10H12O3
molecular_weight: 180.20 g/mol
exact_mass: 180.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-Vinylsyringol is a member of phenols and a member of methoxybenzenes.
wikipedia: Canolol is a phenolic compound found in crude canola oil. It is produced by decarboxylation of sinapic acid during canola seed roasting.
Compound: N-Methylmaleimide
SMILES: O=C1N(C(=O)C=C1)C
InChIKey: SEEYREPSKCQBBF-UHFFFAOYSA-N
Synonyms: N-Methylmaleimide, 930-88-1, Maleimide, N-methyl-, N-Methylmaleinimide, 1H-Pyrrole-2,5-dione, 1-methyl-, P0TFZ8R21Y, NSC-57594, DTXSID30239240, RefChem:830735, DTXCID50161731, 213-226-1, 1-Methyl-1H-pyrrole-2,5-dione, 1-methylpyrrole-2,5-dione, N-methyl maleimide, MFCD00005508, 1-methyl-pyrrole-2,5-dione, 1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione, EINECS 213-226-1, NSC 57594, UNII-P0TFZ8R21Y, BRN 0108550, AI3-22153, N-methymaleimide, N-Methylomaleimide, 1-Methyl-1H-pyrrole-2,5-dione; 1-Methylpyrrole-2,5-dione; N-Methylmaleinimide; N-Methylpyrrole-2,5-dione; NSC 57594, N-Methylmaleimide, 97%, WLN: T5VNVJ B1, 1-methylazoline-2,5-dione, SCHEMBL36966, 1H-Pyrrole-2, 1-methyl-, 5-21-10-00005 (Beilstein Handbook Reference), SCHEMBL317022, methyl-1h-pyrrole-2,5-dione, BDBM7803, CHEMBL225037, SCHEMBL4923206, SCHEMBL8463903, SCHEMBL10889784, SCHEMBL31307457, SEEYREPSKCQBBF-UHFFFAOYSA-, CHEBI:232160, HMS1659H21, N-METHYLPYRROLE-2,5-DIONE, NSC57594, 1-Methyl-1H-pyrrole-2,5-dione #, EBC-03086, STK055426, AKOS001276499, DS-15966, PD135234, SY049546, DB-057367, CS-0070301, M0807, NS00039522, ST50404559, EN300-25331, F14903, F208635, Q15720563, F3188-0045, Z203053858, InChI=1/C5H5NO2/c1-6-4(7)2-3-5(6)8/h2-3H,1H3
Theoretical properties:
molecular_formula: C5H5NO2
molecular_weight: 111.10 g/mol
exact_mass: 111.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 37.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-methylmaleimide is an organic molecular entity.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N-Methylmaleimide (NMM) is a naturally-occurring organic compound with the formula of C5H5NO2.
Compound: isotuberculosinol
SMILES: OC(C=C)(CC[C@]1([C@H]2C(=CC[C@@H]1C)C(CCC2)(C)C)C)C
InChIKey: TXBORCBWDUAHAC-AIQOQHTRSA-N
Synonyms: isotuberculosinol, edaxadiene, CHEBI:59685, DTXSID401045772, 3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-1-en-3-ol, 3-methyl-5-((1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)pent-1-en-3-ol, RefChem:920831, DTXCID401527702, (1R,2S,9R,13S)-10-ethenyl-1,6,6,10,13-pentamethyltricyclo(7.3.1.02,7)tridec-7-ene, 5-((1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol, nosyberkol, Isotuberculosino, SCHEMBL12985654, Q15720562
Theoretical properties:
molecular_formula: C20H34O
molecular_weight: 290.5 g/mol
exact_mass: 290.260965704 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Edaxadiene is a bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. It has a role as a metabolite. It is a tertiary alcohol, a carbobicyclic compound and a halimane diterpenoid.
chebi: A bicyclic halimane-type diterpenoid produced by the pathogen <em>Mycobacterium tuberculosis</em> as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, <em>Raspailia</em> sp., collected from the Nosy Be island of Madagascar.
wikipedia: Isotuberculosinol, also called nosyberkol or edaxadiene is a diterpene molecule produced by the bacterium Mycobacterium tuberculosis, the causative agent of TB, which aids in its pathogenesis. Isotuberculosinol functions by preventing maturation of the host-cell phagosome in which the bacterium lives. Maturation of the phagosome would enable it to kill the bacterium. Mutations in genes involved in the biosynthetic pathway of nosyberkol result in normal development of the phagosome and reduction of mycobacterial infection. These biosynthetic genes include isotuberculosinol synthase.
Nosyberkol was originally isolated in 2004 from a marine sponge in the ocean near island of Nosy Be after which it was named. The molecule was characterised as a triterpene but the structure was revised following its chemical synthesis in 2010.
Compound: CHEMBL603950
SMILES: O1c2c(cc(O)cc2)C=C[C@]1(OC)C
InChIKey: DLZKKUHAZDHCSL-NSHDSACASA-N
Synonyms: CHEMBL603950, SCHEMBL29967584, BDBM50309606
Theoretical properties:
molecular_formula: C11H12O3
molecular_weight: 192.21 g/mol
exact_mass: 192.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: QUERCINOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Quercinol (a chromene derivative), isolated from the mushroom Fomitopsis quercina, has in vitro anti-inflammatory activity, and inhibits the enzymes cyclooxygenase-2, xanthine oxidase, and horseradish peroxidase.
Compound: ZHANKUIC ACID A
SMILES: O=C1C2=C(C(=O)C[C@@H]3[C@@]2(CCC([C@H]3C)=O)C)[C@@H]4CC[C@@H]([C@]4(C1)C)[C@@H](CCC(=C)C(C(=O)O)C)C
InChIKey: DVORYMAGXQGBQK-QCMFUGJUSA-N
Synonyms: ZHANKUIC ACID A, 173327-15-6, CHEBI:66503, RefChem:195943, (6R)-2-methyl-3-methylidene-6-((4S)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)heptanoic acid, CHEMBL1644789, (6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid, orb3024656, SCHEMBL17368945, DTXSID60434004, BDBM50334061, Q27135108, 4-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid, 4alpha-methylergosta-8,24(28)-dien-3,7,11-trione-26-oic acid, (4alpha,5alpha)-4-Methyl-3,7,11-trioxoergosta-8,24(28)-dien-26-oic acid, 4alpha-Methyl-3,7,11-trioxo-5alpha-ergosta-8,24(24~1~)-dien-26-oic acid
Theoretical properties:
molecular_formula: C29H40O5
molecular_weight: 468.6 g/mol
exact_mass: 468.28757437 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 34
topological_polar_surface_area: 88.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Zhankuic acid A is a steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a methyl group at position 4 and oxo groups at positions 3, 7 and 11 (the 4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic and anti-inflammatory activity. It has a role as an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is a monocarboxylic acid, an 11-oxo steroid, a 3-oxo steroid, a 7-oxo steroid, a steroid acid and an ergostanoid.
chebi: A steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a methyl group at position 4 and oxo groups at positions 3, 7 and 11 (the 4α,5α stereoisomer). Isolated from  <em>Antrodia cinnamomea</em> and <em>Antrodia camphorata</em>, it exhibits cytotoxic and anti-inflammatory activity.
chembl: ZHANKUIC ACID A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Zhankuic acids are sterols isolated from the fungus Taiwanofungus camphoratus. Zhankuic acid C possesses in vitro anti-inflammatory properties due to its role as a selective TLR4/MD-2 antagonist.
Compound: antrodioxolanone
SMILES: O=C1O[C@@](C#Cc2c(OC)cc(OC)c(c2C)OC)(C)[C@@](O1)(C#Cc3c(OC)cc(OC)c(c3C)OC)C
InChIKey: NJECTZSLZHQUFD-ISILISOKSA-N
Synonyms: antrodioxolanone, (4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one, (4R,5S)-4,5-dimethyl-4,5-bis(2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl)-1,3-dioxolan-2-one, RefChem:113259, 945622-09-3, CHEMBL229460, SCHEMBL29936070, CHEBI:206867, DTXSID801045774, Q15720559
Theoretical properties:
molecular_formula: C29H32O9
molecular_weight: 524.6 g/mol
exact_mass: 524.20463259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 10
heavy_atom_count: 38
topological_polar_surface_area: 90.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Antrodioxolanone is a member of methoxybenzenes.
chembl: ANTRODIOXOLANONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Antrodioxolanone is an anti-inflammatory alkyne isolated from Antrodia camphorata.
SMILES: O=C(OCc1ccc(O)cc1)C(O)(CC(=O)OCc2ccc(O)cc2)CC(C)C
InChIKey: IKKNRVAESCIIGG-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C22H26O7
molecular_weight: 402.4 g/mol
exact_mass: 402.16785316 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 11
heavy_atom_count: 29
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1C=2C(=CC=3[C@@]1(OC(=O)C3/C(/O)=C\C(=O)/C=C/C=C/C=C/C)C)C[C@@H](CO)OC2
InChIKey: JKMBMIMLVFMXRW-SZLRXWLDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A natural cell-permeable fluorescent compound isolated from the fungus <em>Epicoccum nigrum</em>.
Compound: Urea, N'-alpha-D-arabinopyranosyl-N-methyl-N-nitroso-
SMILES: O=NN(C(=O)NC1OCC(O)C(C1O)O)C
InChIKey: BADMGRJDJPQBLS-UHFFFAOYSA-N
Synonyms: Urea, N'-alpha-D-arabinopyranosyl-N-methyl-N-nitroso-, Urea, N'-arabinosyl-N-methyl-N-nitroso-, 103667-91-0, 95342-54-4, N-2-L-ARABINOLIRANOENYL-N-METHYL-N-NITROSOUREA
Theoretical properties:
molecular_formula: C7H13N3O6
molecular_weight: 235.19 g/mol
exact_mass: 235.08043514 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Arabinopyranosyl-N-methyl-N-nitrosourea, also known as Aranose (Араноза) is a cytostatic anticancer chemotherapeutic drug of an alkylating type. Chemically it is a nitrosourea derivative. It was developed in the Soviet Union in the 1970s. It was claimed by its developers that its advantages over other nitrosoureas are a relatively low hematological toxicity (compared to other nitrosoureas available at that time) and a wider therapeutic index, which allows for its outpatient administration.
Compound: dehydrohexahydroxydiphenic acid
SMILES: O=C1C=C(C(=O)O)C2c3c(C(=O)O)cc(c(c3OC1(O)C2(O)O)O)O
InChIKey: ZMIDWLVYIBGXNC-UHFFFAOYSA-N
Synonyms: dehydrohexahydroxydiphenic acid, DTXSID601045778, Q16955580
Theoretical properties:
molecular_formula: C14H10O11
molecular_weight: 354.22 g/mol
exact_mass: 354.02231113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 202 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dehydrohexahydroxydiphenic acid is a group found in dehydroellagitannins. It is formed from hexahydroxydiphenic acid (HHDP) through oxidation of the plant hydrolysable tannins. It is found in ellagitannins such as euphorbin A, geraniin or mallotusinic acid.
In geraniin, it is forming an equilibrium mixture of six-membered hemi-ketal and five-membered hemi-ketal  forms.
Compound: PMGVHTALTIBNIE-GLOQPHDASA-
SMILES: O=C1O[C@@H]2[C@H]3OC(=O)c4c5c(O[C@@]6([C@H]5[C@@]7(C(O[C@@H]2[C@@H](COC(c8c(-c9c1cc(Oc%10c(O)c(O)c(O)cc%10C(=O)O)c(c9O)O)c(O)c(O)c(O)c8)=O)O[C@H]3OC(=O)c%11cc(O)c(O)c(c%11)O)=O)[C@]%12(O[C@]6(O)C(C7)=O)C(=O)O[C@H]%13[C@@]%12(OC[C@@H]%13O)O)O)c(O)c(c4)O
InChIKey: PMGVHTALTIBNIE-GLOQPHDASA-N
Synonyms: PMGVHTALTIBNIE-GLOQPHDASA-, InChI=1/C54H38O37/c55-15-1-10(2-16(56)27(15)62)43(72)89-47-39-38-36(87-48(76)50-7-23(61)52(78,91-51(50)49(77)88-41-20(60)8-82-54(41,51)80)53(79)40(50)26-12(45(74)86-39)4-19(59)30(65)37(26)90-53)22(84-47)9-81-44(73)11-3-17(57)28(63)32(67)24(11)25-13(46(75)
Theoretical properties:
molecular_formula: C54H38O37
molecular_weight: 1278.9 g/mol
exact_mass: 1278.1091921 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 18
hydrogen_bond_acceptor_count: 37
rotatable_bond_count: 6
heavy_atom_count: 91
topological_polar_surface_area: 602 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Mallojaponin is a hydrolysable tannin found in the bark of Mallotus japonicus. This compound contains the moiety elaeocarpusinic acid, an oxidized hexahydroxydiphenic acid group (dehydrohexahydroxydiphenic acid or DHHDP) which reacted with a dehydroascorbic acid molecule. It also contains a valoneic acid and a gallic acid moieties linked to a glucose molecule.