3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid
PubChem CID: 6178836
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| Compound Synonyms | 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2C(CCCC2C2CCC3CCCCC3C2)C1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OcccOCCCc6cc%10)O))))O))cccO)ccc6cccc=O)c7O))))C=O)O))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from black tea Camellia sinensis. Epitheaflavic acid is found in tea. |
| Scaffold Graph Node Level | OC1CCCC2C(CCCC2C2CCC3CCCCC3O2)C1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309, Q6IB77 |
| Iupac Name | 3,4,5-trihydroxy-6-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulene-8-carboxylic acid |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H16O10 |
| Scaffold Graph Node Bond Level | O=c1cccc2c(C3CCc4ccccc4O3)cccc2c1 |
| Inchi Key | SDSXQESYQIRNNR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Epitheaflavic acid, Theaflavate, 3,4,6-Trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylate, Epitheaflavate, epitheaflavic acid |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cC(=O)O, cO, cOC |
| Compound Name | 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-5H-benzo[7]annulene-8-carboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 428.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 428.3 |
| 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 |
| Inchi | InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30) |
| 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)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Catechins |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all