Epiafzelechin 3-O-gallate
PubChem CID: 467295
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| Compound Synonyms | Epiafzelechin 3-O-gallate, 108907-43-3, (-)-epiafzelechin 3-O-gallate, [(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, (-)-Epiafzelechin-3-O-gallate, (-)-Epiafzelechin 3-gallate, Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate, (2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, (-)-Epiafzelechin Gallate, epiafzelechin 3-gallate, 3-Galloyl-(-)-epiafzelechin, CHEMBL159706, SCHEMBL9100860, SDC4N7B392, CHEBI:136552, DTXSID701308092, GLXC-16048, Epiafzelechin 3-O-gallate, (-)-, HY-N8589, LMPK12020038, AKOS040761680, FS-8203, DA-68942, CS-0148674, 5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate, [(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-cis)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCCCC2CC1C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | Occcccc6))[C@H]OcccO)ccc6C[C@H]%10OC=O)cccO)ccc6)O))O))))))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Camellia sinensis variety assamica (oolong tea). (-)-Epiafzelechin 3-gallate is found in tea. |
| Scaffold Graph Node Level | OC(OC1CC2CCCCC2OC1C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H18O9 |
| Scaffold Graph Node Bond Level | O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDZPYNMXGUHFMZ-TZIWHRDSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1363636363636363 |
| Logs | -4.005 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.776 |
| Synonyms | (-)-Epiafzelechin 3-gallate, (-)-Epiafzelechin gallic acid, 3-Galloyl-(-)-epiafzelechin, Epiafzelechin 3-O-gallate, (-)-Epiafzelechin 3-O-gallate, (-)-Epiafzelechin 3-O-gallic acid, Epiafzelechin 3-O-gallic acid, (-)-Epiafzelechin 3-gallic acid, (-)-Epiafzelechin gallate, (-)-epiafzelechin-3-o-gallate, 3-galloyl-(-)-epiafzelechin |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | Epiafzelechin 3-O-gallate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 426.4 |
| Gi Absorption | False |
| 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 | -3.83361481935484 |
| Inchi | InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)21-19(9-14-15(25)7-13(24)8-18(14)30-21)31-22(29)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavan-3-ols |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all