JAZL/ChemGist-CHON huggingface dataset:
SMILES: O=C(c1c(O)cc(O)cc1O)/C=C/c2ccc(O)cc2
InChIKey: YQHMWTPYORBCMF-ZZXKWVIFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of chalcones that is <i>trans</i>-chalcone substituted by hydroxy groups at positions 2' ,4, 4', and 6' respectively.
chembl: 4,2',4',6'-TETRAHYDROXYCHALCONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C/1c2c(c(OC)c(O)cc2)O\C1=C\c3cc(O)c(O)cc3
InChIKey: PFRGTMTYWMVLMU-NTUHNPAUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hydroxyaurone that is aurone substituted by hydroxy groups at positions 6, 3' and 4' and a methoxy group at position 7.
SMILES: O=C/1c2c(O)cc(O)cc2O\C1=C\c3cc(O)c(O)cc3
InChIKey: WBEFUVAYFSOUEA-YIXHJXPBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A  hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3' and 4' respectively.
SMILES: O=C/1c2c(cccc2)O\C1=C\c3ccccc3
InChIKey: OMUOMODZGKSORV-GXDHUFHOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A simplest memebr of the class of aurones that is 1-benzofuran-3(2<em>H</em>)-one in which both hydrogens at position 2 are substituted by a benzylidene group (the <i>Z</i>-isomer).
Compound: Apiforol
SMILES: O1c2c(c(O)cc(c2)O)C(O)C[C@H]1c3ccc(O)cc3
InChIKey: RPKUCYSGAXIESU-ABLWVSNPSA-N
Synonyms: Apiforol, leucoapigeninidin, 55167-29-8, CHEBI:74812, (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol, (2S)-2-(4-hydroxyphenyl)chromane-4,5,7-triol, RefChem:113398, (2S)-apiforol, flavan-4,4',5,7-tetrol, AC1L9EY8, SureCN14339449, SCHEMBL14339449, SCHEMBL29435842, DTXSID60970513, (2S)-2-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol, Q2858303
Theoretical properties:
molecular_formula: C15H14O5
molecular_weight: 274.27 g/mol
exact_mass: 274.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Apiforol is a tetrahydroxyflavan in which the four hydroxy substituents are located at positions 4, 4', 5 and 7. It has a role as a metabolite.
chebi: A tetrahydroxyflavan in which the four hydroxy substituents are located at positions 4, 4', 5 and 7.
wikipedia: Apiforol is a chemical compound belonging to the flavan-4ol class of flavonoids.
Compound: Apiferol
SMILES: O1c2c(c(O)cc(c2)O)C(O)CC1c3ccc(O)cc3
InChIKey: RPKUCYSGAXIESU-UHFFFAOYSA-N
Synonyms: Apiferol, 2-(4-hydroxyphenyl)chroman-4,5,7-triol, 2-(4-hydroxyphenyl)-3,4-dihydro-2h-chromene-4,5,7-triol, SCHEMBL18397680, SCHEMBL29929197, LMPK12020166, (2xi,4xi)-4,4',5,7-Tetrahydroxyflavan
Theoretical properties:
molecular_formula: C15H14O5
molecular_weight: 274.27 g/mol
exact_mass: 274.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A tetrahydroxyflavan in which the four hydroxy substituents are located at positions 4, 4', 5 and 7.
Compound: 3',4,4',5,7-Pentahydroxyflavan
SMILES: O1c2c(c(O)cc(c2)O)C(O)CC1c3cc(O)c(O)cc3
InChIKey: FSYDWKPCKNCRDI-UHFFFAOYSA-N
Synonyms: 3',4,4',5,7-Pentahydroxyflavan, SCHEMBL489400, SCHEMBL29929144, DTXSID70928348, EINECS 236-471-6, LMPK12020170, 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol, 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol, 9CI, 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-
Theoretical properties:
molecular_formula: C15H14O6
molecular_weight: 290.27 g/mol
exact_mass: 290.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A leucoanthocyanidin that is the 3-deoxy derivative of (2<i>R</i>,3<i>S</i>,4<i>S</i>)-leucocyanidin.
wikipedia: Leucocyanidin is a colorless chemical compound that is a member of the class of natural products known as leucoanthocyanidins.
Compound: (-)-Epiafzelechin
SMILES: O1c2c(c(O)cc(c2)O)C[C@H]([C@H]1c3ccc(O)cc3)O
InChIKey: RSYUFYQTACJFML-UKRRQHHQSA-N
Synonyms: (-)-Epiafzelechin, 24808-04-6, epi-Afzelechin, CHEBI:31028, DTXSID201316359, RefChem:67811, DTXCID101746212, EPIAFZELECHIN (2R,3R)(-), epiafzelechin, (2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,3R)-2-(4-hydroxyphenyl)chromane-3,5,7-triol, CHEMBL159303, (2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, MFCD20260428, 2,3-cis-epiafzelechin, Epiafzelechin, (-)-, (2R,3R)-epiafzelechin, Spectrum2_001755, Spectrum3_001685, Epiafzelechin, (+/-)-, (-)-epi-Afzelechin;Epiafzelechin, (-)-; epi-Afzelechin, LG59XYC7C5, ZWG9VB324Z, BSPBio_003210, SPECTRUM202178, SCHEMBL557061, SPBio_001890, orb1684630, SCHEMBL31237570, KBio3_002430, GLXC-17278, HY-N0943, BDBM50240892, CCG-38806, LMPK12020036, MSK185244, (2R,3R)-3,4-Dihydro-2-(4-hydroxyphenyl)-2H-1-benzopyran-3,5,7-triol, AKOS032948425, SDCCGMLS-0066933.P001, NCGC00178206-01, AS-79066, DA-59402, FE139053, 2-(4-hydroxyphenyl)chromane-3,5,7-triol, CS-0016076, E80545, SR-05000002523, Q4690888, SR-05000002523-1, BRD-K90607708-001-02-9, BRD-K90607708-001-03-7, (2R,3R)-2-(4-Hydroxy-phenyl)-chroman-3,5,7-triol, 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R,3R)-rel-, 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2R-cis)-, rel-(2R,3R)-3,4-Dihydro-2-(4-hydroxyphenyl)-2H-1-benzopyran-3,5,7-triol, 1630828-87-3
Theoretical properties:
molecular_formula: C15H14O5
molecular_weight: 274.27 g/mol
exact_mass: 274.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 240 - 243 °C
Descriptions:
pubchem: (-)-epiafzelechin is a catechin derivative having (2R,3R)-configuration. It has a role as a plant metabolite.
chebi: A catechin derivative having (2<i>R</i>,3<i>R</i>)-configuration.
chembl: EPIAFZELECHIN (2R,3R)(-) is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Afzelechin is a flavan-3-ol, a type of flavonoid. It can be found in Bergenia ligulata (a.k.a. paashaanbhed in Ayurveda traditional Indian medicine). It exists as at least two major epimers (afzelechin and epiafzelechin).
Compound: 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: O1c2c(c(O)cc(c2)O)CC(C1c3ccc(O)cc3)O
InChIKey: RSYUFYQTACJFML-UHFFFAOYSA-N
Synonyms: 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, RefChem:1061256, 2-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (+)-Afzelechin ;NSC 135065, Afzelechin, (+)-, Flavan-3-ols + 3O, (-)-epi-Afzelechin;Epiafzelechin, (-)-; epi-Afzelechin, 3,4',5,7-tetrahydroxyflavan, 3,5,7-Flavantetrol (+)-, CHEMBL1326092, SCHEMBL10405656, SCHEMBL30335148, 3,5,7-Flaventetrol, (+)-, CHEBI:181768, (+)-3,4',5,7-Flaventetrol, DTXSID301189517, 3,4',5,7-Flavantetrol (+)-, NSC135065, NCGC00095516-01, 490-61-9, 3,4-Dihydro-2-(4-hydroxyphenyl)-2H-1-benzopyran-3,5,7-triol
Theoretical properties:
molecular_formula: C15H14O5
molecular_weight: 274.27 g/mol
exact_mass: 274.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 90.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 221 - 222 °C
Descriptions:
pubchem: 2-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol is a hydroxyflavan.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Afzelechin is a flavan-3-ol, a type of flavonoid. It can be found in Bergenia ligulata (a.k.a. paashaanbhed in Ayurveda traditional Indian medicine). It exists as at least two major epimers (afzelechin and epiafzelechin).
Compound: 853179-44-9
SMILES: O=c1ooo1
InChIKey: ITOJEBDYSWRTML-UHFFFAOYSA-N
Synonyms: 853179-44-9, 4-Trioxetanone, RefChem:1071724, carbon tetroxide, carbonate oxygen, Trioxetan-4-one, SCHEMBL1258779, DTXSID901028836, Q1086826
Theoretical properties:
molecular_formula: CO4
molecular_weight: 76.01 g/mol
exact_mass: 75.97965848 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Carbon tetroxide or Oxygen carbonate (in its C2v isomer) is a highly unstable oxide of carbon with formula CO4.  It was proposed as an intermediate in the O-atom exchange between carbon dioxide (CO2) and oxygen (O2) at high temperatures. The C2v isomer, which is 138 kJ mol−1 more stable than the D2d isomer, was first detected in electron-irradiated ices of carbon dioxide via infrared spectroscopy.

The isovalent carbon tetrasulfide CS4 is also known from inert gas matrix. It has D2d symmetry with the same atomic arrangement as CO4 (D2d).
SMILES: O1c2c(c(cc(c2)O)/C=C/c3ccc(O)cc3)C(C1c4ccc(O)cc4)c5cc(O)cc(c5)O
InChIKey: FQWLMRXWKZGLFI-DAFODLJHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A stilbenoid that is the (−)-<i>trans</i>-stereoisomer of ε-viniferin, obtained by cyclodimerisation of <i>trans</i>-resveratrol.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: SCHEMBL2721242
SMILES: O1c2c3c(cc(c2)O)C4c5c(cc(O)cc5OC4c6ccc(O)cc6)C7c8c(C3C1c9ccc(O)cc9)cc(O)cc8OC7c%10ccc(O)cc%10
InChIKey: KUTVNHOAKHJJFL-UHFFFAOYSA-N
Synonyms: SCHEMBL2721242, CHEMBL1997745, NSC655524, AKOS032948514, NSC-655524, NCI60_019296, Q4734921, B0005-188645, (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5.1^{10,13.0^{21,25.0^{9,27.0^{17,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol
Theoretical properties:
molecular_formula: C42H30O9
molecular_weight: 678.7 g/mol
exact_mass: 678.18898253 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 3
heavy_atom_count: 51
topological_polar_surface_area: 149 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A nine-membered macrocycle that incorporates three 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuranyl moieties as part of the cyclic skeleton. It is isolated from <em>Caragana chamlague</em> Lamarck and exhibits significant inhibitory effect towards the enzyme acetylcholinesterase (EC 3.1.1.7).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O1c2c(c(cc(c2)O)[C@H]3c4c(ccc(c4)/C=C/c5cc(O)cc(c5)O)O[C@@H]3c6ccc(O)cc6)[C@@H]([C@H]1c7ccc(O)cc7)c8cc(O)cc(c8)O
InChIKey: BDJSWDYSJPVUJA-DVYDPXLZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A benzofuran-derived stilbenoid that is a homotrimer obtained by cyclotrimerisation of resveratrol. It is isolated from <em>Dryobalanops oblongifolia</em>.
Compound: Furanomycin
SMILES: O=C(O)[C@@H](N)[C@@H]1O[C@@H](C)C=C1
InChIKey: PNOKUGWGMLEAPE-JKUQZMGJSA-N
Synonyms: Furanomycin, 18455-25-9, (+)-furanomycin, (2S)-2-amino-2-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid, L-xylo-Hept-4-enonic acid, 2-amino-3,6-anhydro-2,4,5,7-tetradeoxy-, 218WD6K9H0, CHEBI:79390, NSC-116328, 2-AMINO-3,6-ANHYDRO-2,4,5,7-TETRADEOXY-L-XYLO-HEPT-4-ENONIC ACID, (2S)-2-amino-2-((2R,5S)-5-methyl-2,5-dihydrofuran-2-yl)acetic acid, RefChem:141763, L-(+)-furanomycin, (6S)-2-amino-3,6-anhydro-2,4,5-trideoxy-6-methyl-D-threo-hex-4-enonic acid, Furonamycin, UNII-218WD6K9H0, orb1986028, SCHEMBL29885117, DTXSID301028838, (S)-2-amino-2-((2R,5S)-5-methyl-2,5-dihydrofuran-2-yl)acetic acid, AKOS040751877, HY-119583, Q5509478, (2S)-amino[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]acetic acid, (S)-2-Amino-((2R,5S)-5-methyl-2,5-dihydro-furan-2-yl)-acetic acid, 2-FURANACETIC ACID, .ALPHA.-AMINO-2,5-DIHYDRO-5-METHYL-, (+)-, (2S,2'R,5'S)-2-amino-2-(5'-methyl-2',5'-dihydrofuran-2'-yl)acetic acid
Theoretical properties:
molecular_formula: C7H11NO3
molecular_weight: 157.17 g/mol
exact_mass: 157.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 72.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Furanomycin is a non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a (2R,5S)-5-methyl-2,5-dihydrofuran-2-yl moiety. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a dihydrofuran and a non-proteinogenic L-alpha-amino acid.
chebi: A non-proteinogenic <small>L</small>-α-amino acid that is <small>L</small>-alanine in which the methyl group is replaced by a (2<i>R</i>,5<i>S</i>)-5-methyl-2,5-dihydrofuran-2-yl moiety.
wikipedia: Furanomycin is an isoleucine—tRNA ligase inhibitor.
Compound: Binedaline
SMILES: n1(N(CCN(C)C)C)c2c(cccc2)c(c1)-c3ccccc3
InChIKey: SXYFFMXPDDGOEK-UHFFFAOYSA-N
Synonyms: Binedaline, 60662-16-0, Binedalina, Binedalinum, 3AVG9P140R, DTXSID20209472, RefChem:119835, DTXCID40131963, 1,2-Ethanediamine, N,N-dimethyl-N'-((3-phenyl-1H-indol-1-yl)methyl)-, Binodaline, Binedaline [INN], Binodalina, 1-((2-(Dimethylamino)ethyl)methylamino)-3-phenylindole, N,N,N'-trimethyl-N'-(3-phenylindol-1-yl)ethane-1,2-diamine, Binedalinum [Latin], Binedalina [Spanish], Scha-1059, Binodalinum, Binedalinum [INN-Latin], Binodalinum [INN-Latin], Binedalina [INN-Spanish], Binodalina [INN-Spanish], Sgd scha 1509 (siegfried), BRN 1653944, UNII-3AVG9P140R, BINEDALINE [MI], Sgd-Sch-1059, BINEDALINE [MART.], SCHEMBL49440, orb1701037, CHEMBL2104611, SCHEMBL29393236, KCA66216, 1,2-Ethanediamine, N,N,N'-trimethyl-N'-(3-phenyl-1H-indol-1-yl)-, AKOS040747982, DA-04470, HY-105132, CS-0025093, Q4914076, N~1~,N~1~,N~2~-Trimethyl-N~2~-(3-phenyl-1H-indol-1-yl)ethane-1,2-diamine
Theoretical properties:
molecular_formula: C19H23N3
molecular_weight: 293.4 g/mol
exact_mass: 293.189197746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 11.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BINEDALINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Binedaline (also called binodaline or binedaline hydrochloride) is a drug that was investigated as an antidepressant in the 1980s but was never marketed. It acts as a selective norepinephrine reuptake inhibitor (Ki = 25 nM), with relatively insignificant influence on the serotonin (Ki = 847 nM) and dopamine (Ki >= 2 μM) transporters. It has negligible affinity for the α-adrenergic, mACh, H1, or 5-HT2 receptors.
Compound: 1-Amino-3-phenylindole
SMILES: n1(N)c2c(cccc2)c(c1)-c3ccccc3
InChIKey: SZBSSFJINJSGMH-UHFFFAOYSA-N
Synonyms: 1-Amino-3-phenylindole, 3-Phenyl-1H-indol-1-amine, 3929-81-5, CFT35SZK47, Indole, 1-amino-3-phenyl-, 1H-Indol-1-amine, 3-phenyl-, UNII-CFT35SZK47, 1h-indol-1-amine,3-phenyl-, 1-amino-3-phenyl-indole, SCHEMBL9366056, DTXSID60605656, SZBSSFJINJSGMH-UHFFFAOYSA-N, Q4545764
Theoretical properties:
molecular_formula: C14H12N2
molecular_weight: 208.26 g/mol
exact_mass: 208.100048391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 31 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1-Amino-3-phenylindole is a chemical compound.  A derivative of this substance is the antidepressant binedaline.
Compound: ISOPIMARIC ACID
SMILES: O=C(O)[C@]1([C@H]2[C@@]([C@@H]3C(C[C@](C=C)(C)CC3)=CC2)(CCC1)C)C
InChIKey: MXYATHGRPJZBNA-KRFUXDQASA-N
Synonyms: ISOPIMARIC ACID, 5835-26-7, 4-Epi-isopimaric acid, Isopimaric acid A, 7,15-Isopimaradien-18-oic Acid, (13S)-pimara-7,15-dien-18-oic acid, 1E37K85HHK, CHEBI:6039, (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid, DTXSID9022233, 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,4bS,7S,10aR)-, RefChem:149758, DTXCID702233, 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, (1R,4aR,7S)-, 635-236-9, (+)-Isopimaric Acid, (1R,4aR,4bS,7S,10aR)-7-Ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-1-phenanthrenecarboxylic Acid, (13alpha)-pimara-7,15-dien-18-oic acid, Isopimaric Acid(>90%), ISOPIMARICACID, UNII-1E37K85HHK, Micropinic acid, Miropinic Acid, MFCD04113116, Neoisodextropimaric acid, ISOPIMARIC ACID [MI], SCHEMBL234276, CHEMBL512164, MXYATHGRPJZBNA-KRFUXDQASA-N, HY-N3463, Podocarp-7-en-15-oic acid, 13.beta.-methyl-13-vinyl-, (-)-, BDBM50340651, .DELTA.7,15-ISOPIMARIC ACID, AKOS027324383, FI24693, LMPR0104080010, SB48507, Isopimaric Acid, >=98% (GC), powder, (1R,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid, 13alpha-Pimara-7,15-dien-18-oic acid, DA-48700, MS-24369, CS-0024306, NS00022421, C09118, G13270, (5xi,9xi,13alpha)-Pimara-7,15-dien-18-oic acid, Q4198762, (-)-13b-Methy l-13-vinylpodocarp-7-en-15-oic acid, PODOCARP-7-EN-15-OIC ACID, 13.BETA.-METHYL-13-VINYL-, 7,15-Isopimaradien-18-oic acid; Isopimaric acid A; 7,15-Isopimaric acid, (+)-Isopimaric Acid; 7,15-Isopimaradien-18-oic Acid; | currency7,15-Isopimaric Acid; (-)-13|A-Methyl-13-vinylpodocarp-7-en-15-oic Acid, (1R,4aR,4bS,7S,10aR)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid, 1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, (1theta-(1alpha,4abeta,4balpha,7alpha,10aalpha))-
Theoretical properties:
molecular_formula: C20H30O2
molecular_weight: 302.5 g/mol
exact_mass: 302.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 162 - 164 °C
Descriptions:
pubchem: Isopimaric acid is a diterpenoid, a monocarboxylic acid and a carbotricyclic compound. It is a conjugate acid of an isopimarate. It derives from a hydride of an isopimara-7,15-diene.
chembl: ISOPIMARIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isopimaric acid (IPA) is a toxin which acts as a large conductance Ca2+-activated K+ channel (BK channel) opener.
Compound: 6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILES: O1C2OCC1C(O)C(C2O)O
InChIKey: TWNIBLMWSKIRAT-UHFFFAOYSA-N
Synonyms: 6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol, 644-76-8, 1,6-ANHYDRO-.BETA.-D-GALACTOPYRANOSE, 1,6-Anhydro-D-galactose, 1,6-Anhydro-b-D-mannopyranose, 1,6-Anhydro-|A-D-glucopyranose, NSC-1376, 1,6-Anhydro-.beta.-D-glucopyranose, .beta.-D-Glucopyranose, 1,6-anhydro-, 1,6-ANHYDRO-BETA-D-[UL-13C6]GLUCOSE, SCHEMBL195290, NSC1376, (1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name), TWNIBLMWSKIRAT-UHFFFAOYSA-N, .beta.-D-Glucopyranose,6-anhydro-, NSC46243, 1,6-Anhydro-.beta.-D-mannopyranose, BBL012771, EBC-12580, MFCD00063642, NSC226600, SBB001522, STK776257, AKOS005618211, AB86117, NSC-226600, ST086509, VS-03503, EN300-329207, AE-641/00354041, AG-205/25001012, 1,6-Anhydro-.beta.-D-glucopyranose (levoglucosan), 6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)
Theoretical properties:
molecular_formula: C6H10O5
molecular_weight: 162.14 g/mol
exact_mass: 162.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 79.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A anhydrohexose that is the 1,6-anhydro-derivative of β-<small>D</small>-glucopyranose.
wikipedia: Henagliflozin is a pharmaceutical drug for the treatment of type 2 diabetes.  In China, it is approved for adult patients with type 2 diabetes to improve the glycemic control.
Henagliflozin, like other drugs of the gliflozin class, inhibits the transporter protein sodium/glucose cotransporter 2 (SGLT2) which leads to a reduction in blood glucose levels.
In a 26-week placebo-controlled trial of type 2 diabetics, telomere length significantly lengthened, the IGF-1 pathway was inhibited, and immune system function was improved in the henagliflozin group compared to the placebo group.
Compound: Streptol
SMILES: O[C@@H]1C(=C[C@H](O)[C@@H]([C@H]1O)O)CO
InChIKey: PJPGMULJEYSZBS-VZFHVOOUSA-N
Synonyms: Streptol, Valienol, (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol, Streptol, (+)-, DTXSID50415342, J5344DZ89S, RefChem:536249, DTXCID00366193, 5-HYDROXYMETHYL-CHONDURITOL, 111136-25-5, 5-Cyclohexene-1,2,3,4-tetrol, 5-(hydroxymethyl)-, (1S,2S,3S,4R)-, (+)-Streptol, CHEMBL1233349, SCHEMBL28444579, CHEBI:213344, DB03092, NS00070658, Q7911688, (1S,2S,3S,4R)-5-(Hydroxymethyl)-5-cyclohexene-1,2,3,4-tetrol, 5-Cyclohexene-1,2,3,4-tetrol, 5-(hydroxymethyl)-, [1S-(1alpha,2alpha,3beta,4alpha)]-
Theoretical properties:
molecular_formula: C7H12O5
molecular_weight: 176.17 g/mol
exact_mass: 176.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Streptol is a cyclitol.
chembl: STREPTOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Valienol (streptol) is a C-7 cyclitol similar in structure to valienamine.
Compound: Valienamine
SMILES: O[C@@H]1C(=C[C@H](N)[C@@H]([C@H]1O)O)CO
InChIKey: XPHOBMULWMGEBA-VZFHVOOUSA-N
Synonyms: Valienamine, 38231-86-6, (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol, C(7)-CYCLITOL, DTXSID80191622, 4-Cyclohexene-1,2,3-triol, 6-amino-4-(hydroxymethyl)-, (1S-(1alpha,2beta,3alpha,6alpha))-, RefChem:540252, DTXCID20114113, (1s,2s,3r,6s)-6-amino-4-(hydroxymethyl)-4-cyclohexene-1,2,3-triol, 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL, Valienamine HCl, Voglibose Impurity 6, orb1983306, SCHEMBL3960550, CHEMBL1230806, XPHOBMULWMGEBA-VZFHVOOUSA-N, BDBM50366472, MFCD04039711, AKOS006294151, DB02120, HY-131504A, MV11213, CS-0255168, NS00069970, H60392, Q427997
Theoretical properties:
molecular_formula: C7H13NO4
molecular_weight: 175.18 g/mol
exact_mass: 175.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: VALIENAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Valienamine is an unsaturated amino sugar with the formula HOCH2(CHOH)3CHNH2)CH.  It is classified also as a C-7 aminocyclitol.  It is a potent inhibitor of glycosidase. It was first isolated by microbial degradation of validoxylamine.
It found as a substructure of pseudooligosaccharides such as the antidiabetic drug acarbose and the antibiotic validamycin. It can be found in Actinoplanes species.
It is an intermediate formed by microbial degradation of validamycins.
Related compounds: valiolamine, validamine, and epi-valiolamine.