CID 57524537
PubChem CID: 57524537
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 252.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C(CCCC2C2CC3CCCCC3CC2CC(C)C2CCCCC2)C1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OcccO)ccc6)OCCC6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6cccc=O)c7O))))C=O)O))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from black tea Camellia sinensis. Epitheaflavic acid 3'-gallate is found in tea. |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC2C2OC3CCCCC3CC2OC(O)C2CCCCC2)C1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q6IB77, P0DMM9 |
| Iupac Name | 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulene-8-carboxylic acid |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H20O14 |
| Scaffold Graph Node Bond Level | O=C(OC1Cc2ccccc2OC1c1cccc2cc(=O)cccc12)c1ccccc1 |
| Inchi Key | RQTWDINIJYBFNS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Epitheaflavic acid 3'-gallate, Epitheaflavate 3'-gallate, Epitheaflavic acid 3'-gallic acid, 1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylate, epitheaflavic acid 3-gallate |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC(=O)O, cC(=O)OC, cO, cOC |
| Compound Name | CID 57524537 |
| Kingdom | Organic compounds |
| Exact Mass | 580.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.085 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 580.4 |
| 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 | False |
| Inchi | InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39) |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)C(=O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Catechin gallates |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all