JAZL/ChemGist-CHON huggingface dataset:
Compound: Helicin
SMILES: O=Cc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)cccc1
InChIKey: BGOFCVIGEYGEOF-UJPOAAIJSA-N
Synonyms: Helicin, 2-(beta-D-Glucopyranosyloxy)benzaldehyde, 2-Formylphenyl beta-D-Glucopyranoside, UNII-6N4TI8P9R5, 6N4TI8P9R5, 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde, HELICIN [MI], EINECS 210-558-9, HELICIN [WHO-DD], salicylaldehyde beta-D-glucopyranoside, CHEBI:73235, DTXSID20877231, 2-hydroxybenzaldehyde beta-D-glucopyranoside, 2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzaldehyde, RefChem:145477, DTXCID901015312, Salicylaldehyde b-D-glucopyranoside, Salicylaldehyde I2-D-glucopyranoside, 2-(b-D-Glucopyranosyloxy)benzaldehyde, 2-Hydroxybenzaldehyde b-D-glucopyranoside, 2-Hydroxybenzaldehyde I2-D-glucopyranoside, 618-65-5, MFCD00006589, 2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde, 2-Formylphenyl b-D-glucopyranoside, salicylaldehyde b-d-glucoside, Salicylaldehyde-beta-D-glucoside, helicine, Salicylaldehyde beta-D-glucoside, Helicin, 99%, 2-(|A-D-Glucopyranosyloxy)benzaldehyde, SCHEMBL987304, Salicylaldehyde-|A-D-glucoside, orb1301705, CHEMBL2289230, HY-N7060, s4965, STL525337, AKOS024307553, CCG-267288, EBC-617476, MF05651, 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybenzaldehyde, 2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzaldehyde, AS-76118, SY076508, CS-0082146, H0908, NS00042243, ST50330546, T72715, 8E03EFBD-8037-4DFA-9E23-BD9FDD375EC2, Q15411001, 2-[(2S,4S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropy ran-2-yloxy]benzaldehyde
Theoretical properties:
molecular_formula: C13H16O7
molecular_weight: 284.26 g/mol
exact_mass: 284.08960285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Helicin is a beta-D-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde. It has a role as a metabolite. It is a member of benzaldehydes, a beta-D-glucoside and a monosaccharide derivative. It is functionally related to a salicylaldehyde and a salicin.
chebi: A β-<small>D</small>-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde.
chembl: HELICIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Helicin is the O-glucoside of salicylaldehyde.
Compound: (8beta,9beta)-6,8-dimethylergolin-9-ol
SMILES: O[C@@H]1[C@@H]2c3c4c([nH]cc4C[C@H]2N(C)C[C@@H]1C)ccc3
InChIKey: JUXRVSRUBIFVKE-CIGJXOAISA-N
Synonyms: (8beta,9beta)-6,8-dimethylergolin-9-ol
Theoretical properties:
molecular_formula: C16H20N2O
molecular_weight: 256.34 g/mol
exact_mass: 256.157563266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 39.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fumigaclavine B is an ergot alkaloid produced by the fungus Aspergillus fumigatus that consists of ergoline substituted by two methyl groups at the 6 and 8beta positions, and by a hydroxy group at the 9beta position. It has a role as a metabolite. It is a conjugate base of a fumigaclavine B(1+). It derives from a hydride of an ergoline.
chebi: An ergot alkaloid produced by the fungus <em>Aspergillus fumigatus</em> that consists of ergoline substituted by two methyl groups at the 6 and 8β positions, and by a hydroxy group at the 9β position.
Compound: 4-HTMPIPO
SMILES: O=C(c1c2c(cccc2)n(c1)CCCCC)CC(C(O)(C)C)(C)C
InChIKey: GWHGUYKAGQLPTQ-UHFFFAOYSA-N
Synonyms: 4-HTMPIPO, 4NL5X39H8F, 4-Hydroxy-3,3,4-trimethyl-1-(1-pentyl-1H-indol-3-yl)-1-pentanone, 1-PENTANONE, 4-HYDROXY-3,3,4-TRIMETHYL-1-(1-PENTYL-1H-INDOL-3-YL)-, RefChem:99114, 1445751-38-1, UNII-4NL5X39H8F, SCHEMBL30353003, DTXSID901045446, 4-hydroxy-3,3,4-trimethyl-1-(1-pentylindol-3-yl)pentan-1-one, CH175138, NS00101011, 4-hydroxy-3,3,4-trimethyl-1-(1-pentyl-1h-indol-3-yl)pentan-1-one
Theoretical properties:
molecular_formula: C21H31NO2
molecular_weight: 329.5 g/mol
exact_mass: 329.235479232 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 42.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-HTMPIPO is a synthetic cannabinoid drug first identified in smoking products purchased from online vendors in 2012. 4-HTMPIPO is the product resulting from the electrophilic addition of water to the cyclopropane moiety of synthetic cannabinoid UR-144. Nothing is known about the in vitro or in vivo pharmacology of 4-HTMPIPO.
Compound: 3'-Hydroxyacetophenone
SMILES: O=C(c1cc(O)ccc1)C
InChIKey: LUJMEECXHPYQOF-UHFFFAOYSA-N
Synonyms: 3'-Hydroxyacetophenone, 121-71-1, 3-Hydroxyacetophenone, 3-ACETYLPHENOL, Acetophenone, 3'-hydroxy-, UV3GO1D90J, NSC-2440, DTXSID5059533, RefChem:90427, DTXCID0033679, 204-494-0, 1-(3-Hydroxyphenyl)ethanone, m-Hydroxyacetophenone, 1-(3-Hydroxyphenyl)ethan-1-one, m-Acetylphenol, Ethanone, 1-(3-hydroxyphenyl)-, MFCD00002298, NSC 2440, 3-hydroxy acetophenone, 3-HYDROXY-ACETOPHENONE, 3-Hydroxyphenyl Methyl Ketone, 1-(3-Hydroxy-phenyl)-ethanone, 1-acetyl-3-hydroxybenzene, 1-(3-Hydroxyphenyl)ethanone (3-Hydroxyacetophenone), 3-Acetophenol, UNII-UV3GO1D90J, 3-ethanoylphenol, NSC2440, 53C, Etilefrine Hydrochloride Imp. E (EP); Etilefrine Imp. E (EP); 1-(3-Hydroxyphenyl)ethanone; 3-Hydroxyacetophenone; Etilefrine Hydrochloride Impurity E; Etilefrine Impurity E, EINECS 204-494-0, 3-hydroxyphenylethanone, 3`-Hydroxyacetophenone, Rivastigmine Impurity 4, 3'-hydroxy-acetophenone, 3\'-Hydroxyacetophenone, Acetaminophen Impurity I, AI3-14650, acetophenone, m-hydroxy-, acetophenone, 3-hydroxy-, Etilefrine EP Impurity E, SCHEMBL42942, 1-(3-hydroxyphenyl) ethanone, 1-(3-hydroxyphenyl)-ethanone, 3'-Hydroxyacetophenone, 97%, CHEMBL404719, orb1705666, SCHEMBL1538653, SCHEMBL2642425, SCHEMBL3950723, SCHEMBL22207455, SCHEMBL27383798, SCHEMBL29720106, 3'-Hydroxyacetophenone, >=99%, HY-Y0603, STR01113, BBL010535, SBB040280, STL146197, AKOS000120755, AC-3238, EBC-152168, Etilefrine Hydrochloride EP Impurity E, FH67676, MSK168524-100A, PS-3431, MSK168524-1000A, BP-13222, SY004849, DB-030053, A0104, CS-0015375, NS00023974, ST50213457, EN300-20956, 3 inverted exclamation mark -Hydroxyacetophenone, AE-562/41047023, F078748, Q15410155, ETILEFRINE HYDROCHLORIDE IMPURITY E [EP IMPURITY], F0001-0349, Z104485446, 3-Hydroxyacetophenone Solution in Acetonitrile, 1000ug/mL, 3-Hydroxyacetophenone Solution in Acetonitrile, 100ug/mL, InChI=1/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H, 1-(3-Hydroxyphenyl)ethanone,Etilefrine Hydrochloride Imp. E (EP), Etilefrine Imp. E (EP), 3-Hydroxyacetophenone
Theoretical properties:
molecular_formula: C8H8O2
molecular_weight: 136.15 g/mol
exact_mass: 136.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00748 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Hydroxyacetophenone is a chemical compound. It is a component of castoreum, the exudate from the castor sacs of the mature beaver.
Compound: 4-Methylcatechol
SMILES: Oc1c(O)ccc(c1)C
InChIKey: ZBCATMYQYDCTIZ-UHFFFAOYSA-N
Synonyms: 4-Methylcatechol, 452-86-8, 4-methylbenzene-1,2-diol, 3,4-Dihydroxytoluene, Homocatechol, 4-Methyl-1,2-benzenediol, Homopyrocatechol, p-Methylcatechol, 1,2-Benzenediol, 4-methyl-, Toluene-3,4-diol, 1,2-Dihydroxy-4-methylbenzene, p-Methylpyrocatechol, 4-Methyl-1,2-dihydroxybenzene, Pyrocatechol, 4-methyl-, 2-Hydroxy-4-methylphenol, DTXSID5020861, CHEBI:17254, 12GLI7JGB3, NSC-17489, DTXCID30861, HMDB00873, RefChem:25942, 207-214-5, 4-METHYLPYROCATECHOL, 4-methyl catechol, MFCD00002205, NSC 17489, 1-Methyl-3,4-dihydroxybenzene, CHEMBL158766, 5-methylcatechol, MCT, CCRIS 3333, EINECS 207-214-5, UNII-12GLI7JGB3, BRN 0636512, 4-Methylcatehol, 4-Metylcatechol, 4-methyl-catechol, 4-methyl pyrocatechol, 4-methyl-Pyrocatechol, 4k7n, bmse000475, Epitope ID:150928, 4-methyl-benzene-1,2-diol, SCHEMBL12388, 4-Methylcatechol, >=95%, METHYL CATECHOL, 4-, MLS001066329, SCHEMBL188205, SCHEMBL929797, 4-Methylbenzene-1,2-diol #, 1,2-dihydroxy-5-methylbenzene, orb1302570, SCHEMBL4188672, SCHEMBL7205919, SCHEMBL9282787, SCHEMBL11191506, SCHEMBL14764121, SCHEMBL27606294, SCHEMBL27606580, SCHEMBL29406334, 4-methyl-1,2-dihydroxy benzene, MSK2678, HMS3886M12, NSC17489, Tox21_200632, BDBM50548723, c0126, EBC-48149, s5616, SBB061372, AKOS000121479, CCG-266087, CS-W013530, DB04120, FM39032, HY-W012814, NCGC00248773-01, NCGC00258186-01, AC-12438, AS-11944, CAS-452-86-8, SMR000471857, SY012747, DB-051291, M0413, NS00015292, ST51047392, EN300-21094, C06730, D70562, F424851, DROXIDOPA METABOLITE (3,4-DIHYDROXYTOLUENE), Q15303189, F0001-1227, Z104490128, InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H
Theoretical properties:
molecular_formula: C7H8O2
molecular_weight: 124.14 g/mol
exact_mass: 124.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0028 [mmHg]
Descriptions:
pubchem: 4-methylcatechol is a methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies. It has a role as an antioxidant, a carcinogenic agent, a hapten, a plant metabolite and a human metabolite.
chebi: A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from <em>Picea abies</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Methylcatechol  is an organic compound with the formula CH3C6H3(OH)2  A white solid, it is one of the isomers of methylbenzenediol.
Compound: 3-methylcatechol
SMILES: Oc1c(O)cccc1C
InChIKey: PGSWEKYNAOWQDF-UHFFFAOYSA-N
Synonyms: 3-methylcatechol, 3-methylbenzene-1,2-diol, 488-17-5, 2,3-dihydroxytoluene, 1,2-Benzenediol, 3-methyl-, 1,2-Dihydroxy-3-methylbenzene, 2,3-Toluenediol, 3-Methyl-1,2-dihydroxybenzene, 0HUZ4Q9R8C, CHEBI:18404, NSC-66523, RefChem:25867, 207-672-6, 3-Methylpyrocatechol, 3-Methyl-1,2-benzenediol, Dihydroxytoluene, Pyrocatechol, 3-methyl-, Catechol, 3-methyl-, 3-METHYL-BENZENE-1,2-DIOL, MFCD00016435, NSC 66523, CHEMBL1173328, NSC 66523-d3, 3-METHYL CATECHOL, EINECS 207-672-6, UNII-0HUZ4Q9R8C, BRN 0774602, Methyl Catechol, AI3-61047, DTXSID9060071, 1,2-Dihydroxy-3-methylbenzene; 2,3-Dihydroxytoluene; 2,3-Toulenediol; 3-Methyl-1,2-benzenediol; 3-Methylpyrocatechol, 2, 3-Toluenediol, 3-Methylcatechol, 98%, 2-Hydroxy-3-methylphenol, bmse000334, WLN: QR BQ C1, SCHEMBL67369, 28930-19-0, 4-06-00-05860 (Beilstein Handbook Reference), SCHEMBL547602, orb1303817, SCHEMBL1276510, SCHEMBL2143990, SCHEMBL4438400, SCHEMBL8766553, SCHEMBL9448671, SCHEMBL10526382, SCHEMBL27606374, 1, 2-Dihydroxy-3-methylbenzene, 3-Methyl-1, 2-dihydroxybenzene, 3-methyl-1,2-dihydroxy benzene, HMS1789D12, NSC66523, STR09012, BDBM50548725, EBC-48148, SBB055151, AKOS000121356, CS-W013531, DB03454, HY-W012815, AC-22587, PD007518, SY034740, DB-028549, M0184, NS00031826, ST50409862, EN300-16625, C02923, F067997, Q15303191, Z56347229, F0001-1277, InChI=1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H
Theoretical properties:
molecular_formula: C7H8O2
molecular_weight: 124.14 g/mol
exact_mass: 124.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-methylcatechol is a methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite.
chebi: A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Methylcatechol is an organic compound with the formula CH3C6H3(OH)2  A white solid, it is one of the isomers of methylbenzenediol.  Being structurally related to lignans, it contributes to the aerosols generated by combustion of wood.
Compound: 5-Methoxysalicylic acid
SMILES: O=C(O)c1c(O)ccc(c1)OC
InChIKey: IZZIWIAOVZOBLF-UHFFFAOYSA-N
Synonyms: 5-Methoxysalicylic acid, 2-Hydroxy-5-methoxybenzoic acid, 2612-02-4, Benzoic acid, 2-hydroxy-5-methoxy-, 5-Methoxy-2-hydroxybenzoic acid, NSC-2579, 4EQ4PA4ASH, DTXSID0062551, CHEBI:89830, RefChem:103076, Bee Venom Wart Remover Cream, DTXCID5037448, 220-037-8, 6-hydroxy-m-anisic acid, MFCD00002459, Acid5-methoxysalicylic, 5-o-METHYL GENTISIC ACID, m-Anisic acid, 6-hydroxy-, 2-hydroxy-5-methoxy-benzoic acid, 5-MeOSA, 6-hydroxy-3-anisic acid, 2-Hydroxy-5-methoxybenzoicAcid, 5-Methoxysalicylate, 6-hydroxy-m-Anisate, 6-Methoxy-m-anisate, 5-methoxysalicyclic acid, 6-methoxy-m-anisic acid, 5-methoxy-salicylic acid, 2-hydroxy-5-methoxybenzoate, 5-Methoxy-2-hydroxybenzoate, SCHEMBL128781, CHEMBL452949, orb1301406, SCHEMBL1803304, SCHEMBL6856233, 2-hydroxy 5-methoxybenzoic acid, 5-methoxy-2-hydroxobenzoic acid, SCHEMBL29431885, 2-hydroxyl-5-methoxybenzoic acid, MSK2684, NSC2579, NSC 2579, EINECS 220-037-8, 2-hydroxy-5-(methyloxy)benzoic acid, BBL012998, s6319, SBB058327, STK522179, AKOS000121285, AC-2987, CS-W007856, EBC-152300, FH71120, HY-W007856, 2-Hydroxy-5-methoxybenzoic acid, 98%, AC-16957, AS-14602, PD123981, SY003499, AI3-24048, DB-046840, M1254, NS00014758, ST50406567, EN300-21328, I12079, F218970, Q15410212, 5-Methoxysalicylic acid 2-Hydroxy-5-methoxybenzoic acid, Z104495362, InChI=1/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11
Theoretical properties:
molecular_formula: C8H8O4
molecular_weight: 168.15 g/mol
exact_mass: 168.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 142 - 146 °C
solubility: 9 mg/mL
Descriptions:
pubchem: 5-methoxysalicylic acid is a methoxysalicylic acid that is salicylic acid which is carrying a methoxy group at position 5. It has a role as a bacterial metabolite and a human urinary metabolite.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-Methoxysalicylic acid is a chemical compound. It is a component of castoreum, the exudate from the castor sacs of the mature beaver.
A mixture of 5-methoxysalicylic acid and spermine can be used as a matrix for oligonucleotides analysis in MALDI mass spectrometry.
It is an isomer of vanillic acid.
Compound: Clavaric acid
SMILES: O=C1C([C@H]2[C@](C3=C([C@]4([C@]([C@@H]([C@@H](CCC(O)C(O)(C)C)C)CC4)(C)CC3)C)CC2)(C)C[C@H]1OC(=O)CC(O)(CC(=O)O)C)(C)C
InChIKey: FNHDSKHVYPYDAZ-VCICWZRISA-N
Synonyms: Clavaric acid, DTXSID001045451, 5-[[(2R,5R,10S,13R,14R,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid, 24,25-dihydroxy-2-(3-hydroxy-3-methylglutaryl)lanostan-3-one, 5-(((2R,5R,10S,13R,14R,17R)-17-((2R)-5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-2-yl)oxy)-3-hydroxy-3-methyl-5-oxopentanoic acid, RefChem:126828, DTXCID001527386, CHEMBL452658, SCHEMBL8897544, CHEBI:219348, BDBM50250718, Q15410870, 2-alpha-(3''-hydroxy-3''-methylglutaroyl)-24,25-dihydroxylanostan-3-one
Theoretical properties:
molecular_formula: C36H58O8
molecular_weight: 618.8 g/mol
exact_mass: 618.41316880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 44
topological_polar_surface_area: 141 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Clavaric acid is a triterpenoid.
chembl: CLAVARIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Clavaric acid is a lanostane type steroid produced by the mushroom Hypholoma lateritium. Clavaric acid was discovered by Merck Research Laboratories in a random screening of natural extracts. Clavaric acid is a reversible farnesyltransferase inhibitor with an IC50 of 1.3 μM.
SMILES: O=C1/C(=C(\O)/C=C/C=C/C)/[C@H]2[C@@]3(O[C@@]4([C@]2(C(=O)\C(\[C@@H]5[C@]1([C@]3(O[C@@]54C)O)C)=C(\O)/C=C/C=C/C)C)O)C
InChIKey: OFOUJHGWJJEVMF-CLRMJQQYSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(N1[C@@H]2N3[C@@H](c4cccc5c4[C@@]6([C@]2(c7c(N[C@@H]6N5C)cccc7)CC1)CC3)[C@H]8OC8(C)C)/C=C/C=C/C
InChIKey: XZFSMUXVAYCHFO-RPCCRITPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: COMMUNESIN B is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: barceloneic acid A
SMILES: O=C(O)c1c(Oc2c(O)cc(OC)cc2CO)cc(C)cc1O
InChIKey: ULPVIBVOKQAXJB-UHFFFAOYSA-N
Synonyms: barceloneic acid A, DTXSID901045458, 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoic acid, 2-hydroxy-6-(2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy)-4-methylbenzoic acid, RefChem:116485, DTXCID101527391, 167875-40-3, CHEMBL512938, MEGxm0_000394, orb1991198, ACon0_001038, ACon1_002402, BDBM50478520, AKOS040735602, NCGC00169879-01, BRD-K37491730-001-01-8, Q15410246
Theoretical properties:
molecular_formula: C16H16O7
molecular_weight: 320.29 g/mol
exact_mass: 320.08960285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BARCELONEIC ACID A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Barceloneic acid may refer to:

Barceloneic acid A
Barceloneic acid B
Barceloneic acid C
Compound: barceloneic acid B
SMILES: O=C(O)c1c(Oc2c(O)cc(OC)cc2C(=O)O)cc(C)cc1O
InChIKey: BMKJMWKTRHWAPN-UHFFFAOYSA-N
Synonyms: barceloneic acid B, 167875-41-4, RefChem:116486, 2-(2-CARBOXY-6-HYDROXY-4-METHOXYPHENOXY)-6-HYDROXY-4-METHYLBENZOIC ACID, 2-(2-Carboxy-6-hydroxy-4-methoxyphenoxy)-6-hydroxy-4-methylbenzoate, Y5F92XBQ7Y, 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxybenzoic acid, UNII-Y5F92XBQ7Y, Benzoic acid, 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-3-hydroxy-5-methoxy-, CHEMBL503786, DTXSID40439416, Q15410245
Theoretical properties:
molecular_formula: C16H14O8
molecular_weight: 334.28 g/mol
exact_mass: 334.06886740 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BARCELONEIC ACID B is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Barceloneic acid B is a cytotoxic isolate of Penicillium albocoremium.
Compound: Andrastin A
SMILES: O=C1[C@@]2(C(=O)OC)[C@@]3([C@@H](C=C([C@@]2(C)C(C1C)=O)C)[C@@]4(C=O)[C@@H](C([C@@H](OC(=O)C)CC4)(C)C)CC3)C
InChIKey: GRBXNADBNJGZRK-GJEDHNSHSA-N
Synonyms: Andrastin A, 174232-42-9, VL8DJU4GFD, NSC-697452, DTXSID70938482, methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate, methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta(a)phenanthrene-14-carboxylate, RefChem:112601, DTXCID901367010, CHEBI:142842, methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-formyl-17-hydroxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta(a)phenanthrene-14-carboxylate, NSC 697452, NSC697452, Androst-11-ene-14-carboxylic acid, 3-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxo-, methyl ester, (3beta,5beta,8alpha,9beta,10alpha,13alpha)-, MEGxm0_000510, orb1991240, CHEMBL1988864, SCHEMBL29619515, ACon0_000842, ACon1_001197, Andrastin A, Aspergillus fumigatus, MFCD28898503, AKOS030589737, NCGC00169584-01, NCGC00169584-03, DA-50459, NCI60_034752, HY-129279, NS00097084, BRD-A08822169-001-01-1, Q15410283, Androst-11-ene-14-carboxylic acid,4,8,12,16 -pentamethyl-15,17,19-trioxo-, methyl ester, (3.beta.,5.beta.,8.alpha.,9.beta.,10.alpha.,13.alpha.)-, methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetoxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate, Methyl 3beta-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxo-5beta,8alpha,9beta,10alpha,13alpha-androst-11-ene-14-carboxylate, Methyl-3-(acetyloxy)-4,4,8,12,16-pentamethyl-15,17,19-trioxoandrost-11-ene-14-carboxylate
Theoretical properties:
molecular_formula: C28H38O7
molecular_weight: 486.6 g/mol
exact_mass: 486.26175355 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 35
topological_polar_surface_area: 104 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: Andrastin A is a farnesyltransferase inhibitor isolate of Penicillium species including Penicillium albocoremium and Penicillium roqueforti. It has been produced bio-synthetically by porting the relevant gene sequence into Aspergillus oryzae.
SMILES: O=C/1N[C@H](C(=O)N\C1=C/c2nc[nH]c2C(C=C)(C)C)C(C)C
InChIKey: RSGRSUVVCYUKLM-RDQDRAATSA-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: O=C1N2/C(/C(=O)N[C@@]23N(OC)c4ccccc4[C@@]3(C(C=C)(C)C)C=C1OC)=C/c5nc[nH]c5
InChIKey: SOHAVULMGIITDH-SSDCDQDPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An indole alkaloid with a heterotetracyclic skeleton isolated from <em>Penicillium oxalicum</em> and has been shown to exhibit cytotoxic activity.
chembl: OXALINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: MLS000876953
SMILES: O=C1C=CC(=O)[C@H](O)C(=C[C@H](CC=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](C)[C@@]4([C@H]2O4)C)Cc5c6c(cccc6)[nH]c5)C)C
InChIKey: OUMWCYMRLMEZJH-RRFIZBDMSA-N
Synonyms: MLS000876953, SMR000440607, cid_122811, BDBM42463, HMS2269J23
Theoretical properties:
molecular_formula: C32H36N2O5
molecular_weight: 528.6 g/mol
exact_mass: 528.26242225 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 39
topological_polar_surface_area: 112 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A  cytochalasan alkaloid isolated from <em>Chaetomium globosum</em> and <em>Calonectria morganii</em>.