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Gallocatechin

PubChem CID: 65084

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Compound Synonyms (+)-Gallocatechin, Gallocatechin, 970-73-0, Gallocatechol, (+)-gallocatechol, d-Gallocatechin, 1617-55-6, (2R,3S)-gallocatechin, UNII-HEJ6575V1X, (2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, HEJ6575V1X, CHEBI:31018, NSC 674038, NSC-674038, CHEMBL125743, (2R,3S)-(+)-gallocatechin, CHEBI:68330, 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-,(2R,3S)-, (2R,3S)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol, (2R,3S)-flavan-3,3',4',5,5',7-hexol, (2R,3S)-flavan-3,5,7,3',4',5'-hexol, 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-trans)-, dl-Gallocatechin, (2R*,3S*)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,3S)-3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol, 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R,3S)-, 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R,3S)-rel-, rel-(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, (+-)-Gallocatechin, (+-)-Gallocatechol, Gallocatechol, (+-)-, Casuarin, NSC674038, (2R,3S)-2-(3,4,5-Trihydroxyphenyl)chroman-3,5,7-triol, MEGxp0_000240, SCHEMBL3872234, ACon1_000994, HY-N0521A, DTXSID10914220, (2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, BDBM50135165, LMPK12020002, AKOS022180463, CCG-267530, NCGC00169777-01, AC-34513, AS-78230, DA-73629, NCI60_026203, XG171201, CS-0022247, NS00094555, S9048, E80664, (+)-trans-3,3',4',5,5',7-Hexahydroxyflavan, (2R,3S)-2-(3,4,5-Trihydroxy-phenyl)-chroman-3,5,7-triol, (2R,3S)-2-(3,4,5-Trihydroxy-phenyl)-1-benzopyran-3,5,7-triol, (2R*,3S*)- 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol, (2R*,3S*)-3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol, 2H-1-Benzopyran-3,5,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, trans-(+-)-, 2H-1-Benzopyran-3,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-trans-), 4-{1-Butyl-9-[1-(4,6-dimethyl-pyrimidine-5-carbonyl)-4-methyl-piperidin-4-yl]-2-oxo-3,0-diaza-spiro[5.5]undec-3-ylmethyl}-piperidine-1-carboxylic acid methyl ester
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 131.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(C2CCC3CCCCC3C2)CC1
Np Classifier Class Flavan-3-ols
Deep Smiles OcccO[C@H]cccO)ccc6)O))O)))))[C@H]Cc6cc%10)O))))O
Heavy Atom Count 22.0
Classyfire Class Flavonoids
Description Widespread in plants, found especies in green tea, redcurrants, gooseberries and marrowfat peas. Potential nutriceutical. Gallocatechin is found in many foods, some of which are broad bean, broccoli, quince, and common grape.
Scaffold Graph Node Level C1CCC(C2CCC3CCCCC3O2)CC1
Classyfire Subclass Flavans
Isotope Atom Count 0.0
Molecular Complexity 380.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P56817, P23219, P35354, P10415, n.a., P37840
Iupac Name (2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Prediction Hob 0.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT740, NPT30, NPT920
Xlogp 0.0
Superclass Phenylpropanoids and polyketides
Subclass Flavans
Gsk 4 400 Rule True
Molecular Formula C15H14O7
Scaffold Graph Node Bond Level c1ccc(C2CCc3ccccc3O2)cc1
Prediction Swissadme 0.0
Inchi Key XMOCLSLCDHWDHP-SWLSCSKDSA-N
Silicos It Class Soluble
Fcsp3 0.2
Logs -2.596
Rotatable Bond Count 1.0
State Solid
Logd 0.715
Synonyms (+)-Gallocatechin, (+)-Gallocatechol, (+)-trans-3,3',4',5,5',7-Hexahydroxyflavan, (2R,3S)-(+)-Gallocatechin, (2R,3S)-Flavan-3,3',4',5,5',7-hexol, (2R,3S)-Flavan-3,5,7,3',4',5'-hexol, (2R,3S)-Gallocatechin, 3,3',4',5,5',7-Hexahydroxyflavan, (+)-trans-form, Casuarin, D-Gallocatechin, Gallocatechin, Gallocatechol, Epigallocatechin, Epigallocatechol, Gallocatechol, (2R-cis)-isomer, Gallocatechol, (2R-trans)-isomer, Gallocatechol, (2S-trans)-isomer, d-Gallocatechin, (2R,3S)-3,4-Dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol, NSC 674038, d-Gallocatechol, (+) gallocatechin, (+)-gallocatechin, (+)-gallocatechol, (+)gallocatechol, (dl)-gallocatechin, +-gallocatechin, allocatechin 5-o-gallate, catechol,gallo, (+), gallo catechin, gallocatechin, gallocatechin, (+), gallocatechin, (+)-, gallocatechin,(+)-, gallocatechin,d, gallocatechol, gallocatechol,(+)-
Substituent Name Epigallocatechin, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, 3'-hydroxyflavonoid, 1-benzopyran, Benzopyran, Chromane, Pyrogallol derivative, Benzenetriol, Resorcinol, 1,2-diphenol, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Secondary alcohol, Polyol, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups CO, cO, cOC
Compound Name Gallocatechin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 306.074
Formal Charge 0.0
Monoisotopic Mass 306.074
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 306.27
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.0765103636363635
Inchi InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
Smiles C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Epigallocatechins
Np Classifier Superclass Flavonoids

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