4'-Methyl-epigallocatechin
PubChem CID: 176920
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| Compound Synonyms | 4'-Methyl-epigallocatechin, Ouratea catechin, 17291-05-3, Ourateacatechin, Ouratea-Catechin, 4'-O-Methyl-epi-gallocatechin, (-)-4'-Methylepigallocatechin, 4'-Methyl-(-)-epigallocatechin, (-)-4'-O-methylepigallocatechin, 4'-O-Methyl-(-)-epigallocatechin, 4'-O-Methylepigallocatechin, CHEMBL485460, WM87TQ077U, CHEBI:70253, 3,3',5,5',7-Flavanpentol, 4'-methoxy-, (-)-, (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, 2H-1-Benzopyran-3,5,7-triol, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-, (2R,3R)-, 2H-1-Benzopyran-3,5,7-triol, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-, (2R-cis)-, 4'-Methylepigallocatechin, UNII-WM87TQ077U, 4'-O-Methyl-(-)-Epi-Gallocatechin, SCHEMBL13099972, DTXSID00938238, (-)-4''-O-methylepigallocatechin, BDBM50260057, LMPK12020134, Q27138593, 2-(3,5-Dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | COccO)cccc6O)))[C@H]OcccO)ccc6C[C@H]%10O))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P23219, P35354, Q16539 |
| Iupac Name | (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT30, NPT283 |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O7 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITDYPNOEEHONAH-UKRRQHHQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.673 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.35 |
| Synonyms | 4'-Methylepigallocatechin, 4'-O-Methylepigallocatechin, ouratea-catechin, ouratea-catechin(3,3',5,5'7-pentahydroxy-4'-methoxy-2,3-cis-flavane) |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | 4'-Methyl-epigallocatechin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 320.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.287828356521739 |
| Inchi | InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cassine Glauca (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Cassine Paniculata (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all