JAZL/ChemGist-CHON huggingface dataset:
Compound: Eupenifeldin
SMILES: O=c1c(O)cc2OC3(C(O)CC4C(Oc5cc(O)c(cc(c5C4)C)=O)(CC=CC(CC3Cc2c(c1)C)(C)C)C)C
InChIKey: BWTQHPFSWXJOGP-UHFFFAOYSA-N
Synonyms: Eupenifeldin, 151803-45-1, DTXSID601045461, RefChem:921367, DTXCID901527395
Theoretical properties:
molecular_formula: C33H40O7
molecular_weight: 548.7 g/mol
exact_mass: 548.27740361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 40
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Eupenifeldin is a cytotoxic bistropolone isolate of Eupenicillium brefeldianum.
SMILES: O=C1NC(O)(C)[C@H]2[C@@]1(O2)C(=O)/C(=C\CC/C=C/C(=C\C(\C(=O)OC)=C\C)/C)/C
InChIKey: GFRNQYUCUNYIEN-CWZVKRTKSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=c1c(coc(c1)/C=C/C)[C@@H]2OC(=O)c3c2c(OC)cc(OC)c3
InChIKey: YORFGPDHNOBVBM-BDUNBXCCSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: VERMISTATIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: NCI60_019848
SMILES: O=C1OC(CCC(=O)C=CC(=O)OC(CCC(C=C1)=O)CC(=O)C)CC(=O)C
InChIKey: CFDVIOQSLRJWSU-UHFFFAOYSA-N
Synonyms: NCI60_019848
Theoretical properties:
molecular_formula: C20H24O8
molecular_weight: 392.4 g/mol
exact_mass: 392.14711772 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Botryodiplodin
SMILES: O=C(C1C(C(O)OC1)C)C
InChIKey: CLYSZQBIUYRLNX-UHFFFAOYSA-N
Synonyms: Botryodiplodin, Cytostipin, Antibiotic PSX 1, 1-(5-hydroxy-4-methyloxolan-3-yl)ethanone, 1-(5-hydroxy-4-methyloxolan-3-yl)ethan-1-one, 5G35Q22R8M, NSC-114342, NSC-157390, botriodiplodin, DTXSID50949859, RefChem:121093, PSX-1, DTXCID501766573, 27098-03-9, Botrydiplodin, Botryodipolodin, 2-Hydroxy-3-methyl-4-acetyltetrahydrofuran, Ethanone, 1-(tetrahydro-5-hydroxy-4-methyl-3-furanyl)-, BOTYRODIPLODIN, 113531-94-5, 2-Hydroxy-3-methyl-4-acetyltetrahydrofurane, Methyltetrahydro-5-hydroxy-4-methyl-3-furyl-ketone, 1-(Tetrahydro-5-hydroxy-4-methyl-3-furanyl)ethanone, BOTRYODIPLODIN (SYNTHETIC), NSC157390, KETONE, METHYL TETRAHYDRO-5-HYDROXY-4-METHYL-3-FURYL, 1-(5-Hydroxy-4-methyltetrahydrofuran-3-yl)ethanone, 1-(5-Hydroxy-4-methyltetrahydrofuran-3-yl)ethan-1-one, NSC 114342, BRN 2935786, UNII-5G35Q22R8M, starbld0006471, 4-Acetyl-2-hydroxy-3-methyltetrahydrofuran, PSX 1, CHEMBL2007203, SCHEMBL11573930, CHEBI:168857, NSC114342, AKOS006280158, NCI60_001142, DB-276181, DS-007617, 1-(Tetrahydro-5-hydroxy-4-methyl-3-furanyl)-Ethanone, Q15410293, 1-(Tetrahydro-5-hydroxy-4-methyl-3-furanyl)ethanone, 9CI, Ethanone,1-[(3s,4r)-tetrahydro-5-hydroxy-4-methyl-3-furanyl]-, 151378-29-9
Theoretical properties:
molecular_formula: C7H12O3
molecular_weight: 144.17 g/mol
exact_mass: 144.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 50 - 52 °C
Descriptions:
pubchem: Botryodiplodin is a member of oxolanes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Botryodiplodin is an antibiotic mycotoxin produced by Penicillium.
SMILES: O=c1oc(c(C)c(c1C)OC)[C@@]2(O[C@H]2/C(=C\C(=C/[C@@]3(O[C@H](C)[C@@]4([C@H]3O4)C)C)\C)/C)C
InChIKey: JSVLNARHSWZARV-SLGFRSNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C1C(=C(O)/C(=C(\O)/C=C/C=C/C)/[C@H]2[C@@]1(OC(=O)[C@]2(NC(=O)/C=C/C(=O)O)C)C)C
InChIKey: JACNBJFTXZEQNC-CVHNVBPNSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: plakevulin A
SMILES: O=C(OC)[C@H]1[C@@](O)(C=C[C@@H]1O)CCCCCCCCCCCCCCCC
InChIKey: SOLXJOFQECGRPS-FUDKSRODSA-N
Synonyms: plakevulin A, 518035-27-3, DTXSID101045466, methyl (1R,2S,5S)-2-hexadecyl-2,5-dihydroxycyclopent-3-ene-1-carboxylate, RefChem:174677, DTXCID501527400, methyl (1R,2S,5S)-2-hexadecyl-2-hydroxy-5-(4-oxopentanoyloxy)cyclopent-3-ene-1-carboxylate, CHEMBL210842, (+)-Plakevulin A, orb2663548, BDBM50184762, HY-N13095, Q15425264
Theoretical properties:
molecular_formula: C23H42O4
molecular_weight: 382.6 g/mol
exact_mass: 382.30830982 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 17
heavy_atom_count: 27
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PLAKEVULIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Plakevulin A is a bio-active metabolite of the sea sponge Plakortis.
SMILES: O=C1C=C2[C@@H](C[C@H](C2)O)[C@H]3[C@H]1O[C@H](C(C)=C3)/C=C/CCCCCCC
InChIKey: ONCGMAFAIBLDNP-GYGBFYAFSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Nupharamine
SMILES: o1cc([C@H]2N[C@H]([C@H](C)CC2)CCC(O)(C)C)cc1
InChIKey: BHBDCRJVCZOPFM-XBFCOCLRSA-N
Synonyms: Nupharamine, Z84FV92N4N, 17812-38-3, DTXSID501045468, RefChem:166967, DTXCID901527402, 4-((2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl)-2-methylbutan-2-ol, (-)-Nupharamine, UNII-Z84FV92N4N, (2S,3R,6S)-6-(3-Furanyl)-alpha,alpha,3-trimethyl-2-piperidinepropanol, 2-Piperidinepropanol, 6-(3-furanyl)-alpha,alpha,3-trimethyl-, (2S,3R,6S)-, 2-Piperidinepropanol, 6-(3-furanyl)-alpha,alpha,3-trimethyl-, (2S-(2alpha,3beta,6alpha))-, CHEBI:81107, C17464, Q15425305, (2S,3R,6S)-6-(3-FURANYL)-.ALPHA.,.ALPHA.,3-TRIMETHYL-2-PIPERIDINEPROPANOL, 2-PIPERIDINEPROPANOL, 6-(3-FURANYL)-.ALPHA.,.ALPHA.,3-TRIMETHYL-, (2S,3R,6S)-, 2-PIPERIDINEPROPANOL, 6-(3-FURANYL)-.ALPHA.,.ALPHA.,3-TRIMETHYL-, (2S-(2.ALPHA.,3.BETA.,6.ALPHA.))-
Theoretical properties:
molecular_formula: C15H25NO2
molecular_weight: 251.36 g/mol
exact_mass: 251.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 45.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nupharamine is a citraconoyl group.
wikipedia: Nupharamine is an alkaloid found in Nuphar japonica and in castoreum.
Nuphar japonica contains nupharamine, and methyl and ethyl esters of nupharamine.
Compound: Castoramine
SMILES: o1cc([C@H]2N3[C@H]([C@H](C)CC2)CC[C@@H](C3)CO)cc1
InChIKey: FFVCMXOAPCVMHQ-DHMWGJHJSA-N
Synonyms: Castoramine, SCHEMBL30816194, DTXSID201045469, Q15410856
Theoretical properties:
molecular_formula: C15H23NO2
molecular_weight: 249.35 g/mol
exact_mass: 249.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 36.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Castoramine is an alkaloid with the molecular formula C15H23NO2.
Compound: 57794-08-8
SMILES: O[C@@H]1[C@@H](O)CCCC1
InChIKey: PFURGBBHAOXLIO-WDSKDSINSA-N
Synonyms: 57794-08-8, (1S,2S)-trans-1,2-Cyclohexanediol, 1,2-Cyclohexanediol, (1S,2S)-, 1,2-Cyclohexanediol, (1S-trans)-, 1alpha,2beta-Cyclohexanediol, (S,S)-1,2-Cyclohexanediol, (1s,2s)-trans-cyclohexanediol, 3RX9RD438J, (1s,2s)-1,2-cyclohexanediol, J36.940C, (+)-trans-1,2-Cyclohexanediol, (+)-1S,2S-1,2-Cyclohexanediol, 1.ALPHA.,2.BETA.-CYCLOHEXANEDIOL, RefChem:411465, 625-666-5, (1S,2S)-cyclohexane-1,2-diol, MFCD00066431, (1S)-trans-1,2-Cyclohexanediol, 1,2-trans-Cyclohexanediol, MFCD00063611, UNII-3RX9RD438J, SCHEMBL379844, 1,2-Cyclohexanediol, (E)-, BDBM36072, AKOS016038175, "TRANS-CYCLOHEXANE-1,2-DIOL", AS-77640, (1S,2S)-trans-1,2-Cyclohexanediol, 99%, CS-0180922, EN300-177050, F86109, F008843, Q27454285
Theoretical properties:
molecular_formula: C6H12O2
molecular_weight: 116.16 g/mol
exact_mass: 116.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A cyclohexane-1,2-diol with <i>trans</i>-configuration. It is a metabolite of cyclohexene oxide and other such compounds.
wikipedia: Cyclohexane-1,2-diol is a chemical compound found in castoreum.  It can exist in either cis- or trans-isomers.
The enzyme cyclohexane-1,2-diol dehydrogenase uses trans-cyclohexane-1,2-diol and NAD+ to produce 2-hydroxycyclohexan-1-one, NADH and H+.
Compound: Asterric acid
SMILES: O=C(OC)c1c(Oc2c(c(O)cc(c2)C)C(=O)O)c(OC)cc(c1)O
InChIKey: XOKVHFNTYHPEHN-UHFFFAOYSA-N
Synonyms: Asterric acid, 577-64-0, J3Q23XL4KN, 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid, Benzoic acid, 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxy-, 1-methyl ester, DTXSID60206405, RefChem:560272, DTXCID20128896, UNII-J3Q23XL4KN, MLS000863583, CHEMBL469424, SMR000440714, 2-HYDROXY-6-[4-HYDROXY-2-METHOXY-6-(METHOXYCARBONYL)PHENOXY]-4-METHYLBENZOIC ACID, 2-Hydroxy-6-(4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy)-4-methylbenzoic acid, MEGxm0_000244, orb1987225, SCHEMBL6046569, ACon0_000930, ACon1_001529, BDBM50711, cid_3080568, TAN-1415A, XOKVHFNTYHPEHN-UHFFFAOYSA-, CHEBI:201421, HMS2270H17, MFCD00216131, AKOS040744937, NCGC00180411-01, Asterric acid, >=95% (LC/MS-ELSD), DB-127036, HY-119843, CS-0078118, L007432, BRD-K20637966-001-01-0, Q15410258, Methyl 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate, 2-(2-(methoxycarbonyl)-4-hydroxy-6-methoxyphenoxy)-6-hydroxy-4-methylbenzoic acid, 2-(2-carbomethoxy-4-hydroxy-6-methoxy-phenoxy)-6-hydroxy-4-methyl-benzoic acid, 2-(2-methoxy-6-methoxycarbonyl-4-oxidanyl-phenoxy)-4-methyl-6-oxidanyl-benzoic acid, 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-meta??hyl-benzoic acid, 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-methyl-benzoic acid, InChI=1/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)
Theoretical properties:
molecular_formula: C17H16O8
molecular_weight: 348.3 g/mol
exact_mass: 348.08451746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 123 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Asterric acid is an aromatic ether.
chembl: ASTERRIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Asterric acid is a fungal metabolite that can inhibit endothelin binding, first isolated from Aspergillus terreus. Its derivatives and similar phenolic fungal isolates are a subject of research on anti-angiogenic compounds.
Compound: berkeleydione
SMILES: O=C1[C@@]2(C(=C)[C@](C[C@@H]3[C@@]2(CC=C4C(OC(CC4=C3C)=O)(C)C)C)(C)C([C@@]1(O)C)=O)C(=O)OC
InChIKey: RBGYOLFHIDJTOX-VMXKAMJHSA-N
Synonyms: berkeleydione, CHEBI:69021, DTXSID001045475, methyl (1R,2S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,10-diene-1-carboxylate, methyl (1R,2S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo(12.3.1.02,12.05,10)octadeca-4,10-diene-1-carboxylate, RefChem:119075, DTXCID801527409, CHEMBL400514, SCHEMBL23361061, BDBM50355787, Q15410301, (5aS,7R,9S,11R,11aS)-Methyl 9-hydroxy-1,1,5,7,9,11a-hexamethyl-14-methylidene-3,8,10-trioxo-1,3,4,5a,6,7,8,9,10,11,11a,12-dodecahydro-7,11-methanocycloocta[4,5]cyclohepta[1,2-c]pyran-11-carboxylate, methyl (5aS,7R,9S,11R,11aS)-9-hydroxy-1,1,5,7,9,11a-hexamethyl-14-methylidene-3,8,10-trioxo-3,4,5a,6,7,8,9,10,11a,12-decahydro-7,11-methanocycloocta[4,5]cyclohepta[1,2-c]pyran-11(1H)-carboxylate
Theoretical properties:
molecular_formula: C26H32O7
molecular_weight: 456.5 g/mol
exact_mass: 456.21480336 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 33
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Berkeleydione is a meroterpenoid found in Penicillium rubrum. It has been shown to exhibit inhibitory activity against caspase-1. It has a role as an antineoplastic agent, a cysteine protease inhibitor and a Penicillium metabolite. It is a tertiary alpha-hydroxy ketone, a methyl ester, a tertiary alcohol, a cyclic terpene ketone, a terpene lactone, an organic heterotetracyclic compound, a meroterpenoid and a beta-diketone.
chebi: A meroterpenoid found in <em>Penicillium rubrum</em>. It has been shown to exhibit inhibitory activity against caspase-1.
chembl: BERKELEYDIONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Berkeleydione is a chemical compound isolated from a Penicillium species that has in vitro activity in a cancer cell line. It was first discovered in fungal species which evolved to live in an acidic lake at Berkeley Pit.
Compound: NSC749689
SMILES: O=C(O)c1c2O[C@@]3(OC[C@H]([C@@H]3C)CC(=O)[C@@](C(=O)OC)(CC)C)C[C@H]4c2c(C[C@@H](CCCCC)O4)cc1O
InChIKey: KUPCHRRTAPZASB-FZIMWOAESA-N
Synonyms: NSC749689, NSC-749689, (2S,3S,3a'S,4S,5'R)-8'-Hydroxy-4-[(3S)-3-(methoxycarbonyl)-3-methyl-2-oxopentyl]-3-methyl-5'-pentyl-3',3a',5',6'-tetrahydrospiro[oxolane-2,2'-pyrano[2,3,4-de][1]benzopyran]-9'-carboxylic acid, (3S,3'S,4'S,5S,7R)-11-hydroxy-4'-[(3S)-3-methoxycarbonyl-3-methyl-2-oxopentyl]-3'-methyl-7-pentylspiro[2,6-dioxatricyclo[7.3.1.05,13]trideca-1(13),9,11-triene-3,2'-oxolane]-12-carboxylic acid, (2S,3S,3'aS,4S,5'R)-8'-Hydroxy-4-[(3S)-3-(methoxycarbonyl)-3-methyl-2-oxopentyl]-3-methyl-5'-pentyl-3',3'a,5',6'-tetrahydrospiro[oxolane-2,2'-pyrano[2,3,4-de][1]benzopyran]-9'-carboxylic acid
Theoretical properties:
molecular_formula: C29H40O9
molecular_weight: 532.6 g/mol
exact_mass: 532.26723285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 11
heavy_atom_count: 38
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: TOPOPYRONE C
SMILES: O=C1c2c3oc(cc(c3c(O)cc2C(=O)c4c1c(O)cc(O)c4)=O)C
InChIKey: AWDAPFGGFWZKGB-UHFFFAOYSA-N
Synonyms: TOPOPYRONE C, CHEBI:66254, DTXSID701045476, 5,9,11-trihydroxy-2-methyl-4H-naphtho[2,3-h]chromene-4,7,12-trione, 5,9,11-trihydroxy-2-methylnaphtho(3,2-h)chromene-4,7,12-trione, 5,9,11-trihydroxy-2-methylnaphtho[3,2-h]chromene-4,7,12-trione, 5,9,11-trihydroxy-2-methyl-4H-naphtho(2,3-h)chromene-4,7,12-trione, RefChem:190416, DTXCID101527410, 308368-85-6, CHEMBL400146, SCHEMBL16226718, BDBM50378910, Q15427875
Theoretical properties:
molecular_formula: C18H10O7
molecular_weight: 338.3 g/mol
exact_mass: 338.04265265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 25
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Topopyrone C is a naphthochromene that is 4H-naphtho[2,3-h]chromene-4,7,12-trione substituted by hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antiviral agent, an antimicrobial agent, an antineoplastic agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a member of p-quinones, a member of phenols and a naphthochromene.
chebi: A naphthochromene that is 4<em>H</em>-naphtho[2,3-<em>h</em>]chromene-4,7,12-trione substituted by hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is isolated from fungal strains <em>Phoma</em> and <em>Penicillium</em> and acts as an inhibitor of the enzyme topoisomerase I.
chembl: TOPOPYRONE C is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Topopyrone C and its analogs are fungal isolates with anticancer activity in vitro.
Compound: NSC628506
SMILES: O=C1OC(CCCCC)C(C1=C)C(=O)O
InChIKey: YZCRACGZKLIGLZ-UHFFFAOYSA-N
Synonyms: NSC628506, CHEBI:211686, 4-Methylene-5-oxo-2-pentyltetrahydrofuran-3-carboxylic acid, BS-1226, NSC-628506, Q15425832, 4-methylene-5-oxo-2-pentyl-tetrahydrofuran-3-carboxylic acid, Methylenolactocin; 3-Carboxy-2-methylene-4-pentenyl-4-butenolide;
Theoretical properties:
molecular_formula: C11H16O4
molecular_weight: 212.24 g/mol
exact_mass: 212.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methylenolactocin is a gamma-lactone.
Compound: 6H-Dibenzo[b,d]pyran-2,6(4aH)-dione,3,7-dihydroxy-9-methoxy-4a-methyl-, (4aS)-
SMILES: O=C1OC2(C(=CC(=O)C(=C2)O)c3c1c(O)cc(OC)c3)C
InChIKey: YWYZLBQRCUAQAV-UHFFFAOYSA-N
Synonyms: 6H-Dibenzo[b,d]pyran-2,6(4aH)-dione,3,7-dihydroxy-9-methoxy-4a-methyl-, (4aS)-, 34279-44-2, CHEMBL594151, orb3141960, SCHEMBL29589115, YWYZLBQRCUAQAV-UHFFFAOYSA-, GBA18613, Q15410897, 3,7-dihydroxy-9-methoxy-4a-methylbenzo[c]chromene-2,6-dione, 3,7-dihydroxy-9-methoxy-4a-methyl-4a,6-dihydro-2h-benzo[2,1-c]chromene-2,6-dione, InChI=1/C15H12O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-6,17-18H,1-2H3
Theoretical properties:
molecular_formula: C15H12O6
molecular_weight: 288.25 g/mol
exact_mass: 288.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 93.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DEHYDROALTENUSIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Duclauxin
SMILES: O=c1occ2C(=O)C3C45c6c(C(=O)OC4)c(O)cc(c6C(C(C3(c7c2c1c(O)cc7C)OC)C5OC(=O)C)=O)C
InChIKey: WBQDAYWQELBEPU-UHFFFAOYSA-N
Synonyms: Duclauxin, (9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl) acetate, NSC-258308, Y76N2QE4RZ, (9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo(12.9.1.11,16.14,8.02,13.012,26.020,25)hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl) acetate, RefChem:135954, 1732-37-2, [(1S,2R,24R)-9,19-Dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate, NSC258308, DTXSID80938337, CHEBI:211798, WBQDAYWQELBEPU-UHFFFAOYSA-N, BAA73237, Q15410954, (8R,16S)-16-Acetoxy-8a,15abeta-dihydro-4,11-dihydroxy-8abeta-methoxy-6,9-dimethyl-7H-8,15balpha-methano-1H,3H,12H-benzo[de]cyclohepta[1,2-g:3,4,5-d'e']bis[2]benzopyran-3,7,12,15(8H)-tetrone, 15H,15a-Methano-3H,13H-benzo[de]cycloocta[1,2-g:3,4,5d'e']bis[2]benzopyran-3,9,13,16-tetrone, 17-(acetyloxy)-6b,7,8,15b-tetrahydro-4,12-dihydroxy-6b-methoxy-6,10-dimethyl-, 15H-8,13H-benzo[de]cycloocta[1,2-g:3,4,5-d'e']bis[2]benzopyran-3,9,13,16-tetrone, 17-(acetyloxy)-6b,7,8,15b-tetrahydro-4,12-dihydroxy-6b-methoxy-6,10-dimethyl-, 15H-8,15a-Methano-3H,13H-benzo(de)cycloocta(1,2-g:3,4,5-d'e')bis(2)benzopyran-3,9,13,16-tetrone, 17-(acetyloxy)-6b,7,8,15b-tetrahydro-4,12-dihydroxy-6b-methoxy-6,10-dimethyl-, 4,11-Dihydroxy-8a-methoxy-6,9-dimethyl-3,7,12,15-tetraoxo-8,8a,15,15a-tetrahydro-1H,3H,7H,12H-8,15b-methanopyrano[3'',4'',5'':4',5']naphtho[1',2':6,7]cyclohepta[1,2,3-de][2]benzopyran-16-yl acetate
Theoretical properties:
molecular_formula: C29H22O11
molecular_weight: 546.5 g/mol
exact_mass: 546.11621151 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 3
heavy_atom_count: 40
topological_polar_surface_area: 163 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Duclauxin is a member of isocoumarins.
wikipedia: Duclauxin is a chemical compound isolated from Penicillium duclauxi.
Other chemical compounds which are derivatives of duclauxin are known, such as cryptoclauxin, bacillisporins, and talaromycesones. They are sometimes referred to collectively as duclauxins.
SMILES: O=C1C(C(=O)/C=C/C=C/C)=C[C@]2([C@H]3/C(/C(O)=C(C([C@]3(O[C@]2([C@]1(O)C)O)C)=O)C)=C(\O)/C=C/C=C/C)C
InChIKey: NCHYGSCJZYVXGX-XRJNCNQLSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=c1c(OC)c(occ1C(=O)c2c(OC)cc(OC)cc2C(=O)OC)/C=C/C
InChIKey: WGLRJONCGNNMKL-VOTSOKGWSA-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.
Compound: Citromycin
SMILES: O=c1c2c(oc(c1)C)-c3c(cc(O)c(c3)O)OC2
InChIKey: QZZUHPUWIRSQPB-UHFFFAOYSA-N
Synonyms: Citromycin, 37209-30-6, 8,9-Dihydroxy-2-methyl-4H,5H-pyrano[3,2-c][1]benzopyran-4-one, 8,9-dihydroxy-2-methyl-5H-pyrano[3,2-c]chromen-4-one, 3V8ST5MC5Z, DTXSID10190704, 4H,5H-Pyrano(3,2-c)(1)benzopyran-4-one, 8,9-dihydroxy-2-methyl-, 4H,5H-Pyrano[3,2-c][1]benzopyran-4-one, 8,9-dihydroxy-2-methyl-, 8,9-dihydroxy-2-methyl-5H-pyrano(3,2-c)chromen-4-one, 8,9-Dihydroxy-2-methyl-4H,5H-pyrano(3,2-c)(1)benzopyran-4-one, RefChem:914459, DTXCID10113195, 8,9-DIHYDROXY-2-METHYL-4H,5H-PYRANO[3,2-C]CHROMEN-4-ONE, UNII-3V8ST5MC5Z, CHEMBL253329, orb1682931, SCHEMBL29386671, CHEBI:201690, AKOS022662976, CS-0143552, Q15410872
Theoretical properties:
molecular_formula: C13H10O5
molecular_weight: 246.21 g/mol
exact_mass: 246.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Citromycin is a 1-benzopyran.
chembl: CITROMYCIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Citromycin is a chemical compound produced by Penicillium.  It was first discovered in 1969 and was found to have weak antibiotic activity.
Compound: Quinolacetic acid
SMILES: O=C1C=CC(O)(CC(=O)O)C=C1
InChIKey: RFJUCKOEXRTZPN-UHFFFAOYSA-N
Synonyms: Quinolacetic acid, 55604-87-0, 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid, 5QED2ML5KK, 2,5-Cyclohexadiene-1-acetic acid, 1-hydroxy-4-oxo-, DTXSID90204151, RefChem:178231, DTXCID90126642, UNII-5QED2ML5KK, 1-Hydroxy-4-oxo-2,5-cyclohexadiene-1-acetic acid, 2-(1-hydroxy-4-oxo-1-cyclohexa-2,5-dienyl)acetic acid, SCHEMBL2942094, CHEBI:168715, DB-226407, Q15424783, (1-HYDROXY-4-OXOCYCLOHEXA-2,5-DIEN-1-YL)ACETIC ACID, 2-(1-HYDROXY-4-OXO-2,5-CYCLOHEXADIEN-1-YL)ACETIC ACID
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: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Quinolacetic acid is a tertiary alcohol.
wikipedia: Quinolacetic acid is a chemical compound associated with the metabolic disorder hawkinsinuria.  It is the byproduct of a partially defective enzyme, 4-hydroxyphenylpyruvate dioxygenase.