[(2R,3R)-2-[1,2-dihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 71307578
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| Compound Synonyms | Theaflavin 3?-gallate, ODDFMQLXQNKFDP-TVKYVOJTSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCCCC2CC1C1CCC(C)C2CCCC(C3CCC4CCCCC4C3)C2C1)C1CCCCC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OcccO[C@H]CCCC=O)ccC7)cccc6O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O)))))))))))))))[C@@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CCC(C2OC3CCCCC3CC2OC(O)C2CCCCC2)CC2C1CCCC2C1CCC2CCCCC2O1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R)-2-[1,2-dihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H32O15 |
| Scaffold Graph Node Bond Level | O=C(OC1Cc2ccccc2OC1C1CCC(=O)c2cccc(C3CCc4ccccc4O3)c2C1)c1ccccc1 |
| Inchi Key | ODDFMQLXQNKFDP-TVKYVOJTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | theaflavin-3'-o-gallate |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cC(=O)OC, cC(C)=O, cO, cOC |
| Compound Name | [(2R,3R)-2-[1,2-dihydroxy-9-oxo-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-5,6,7,8-tetrahydrobenzo[7]annulen-6-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Exact Mass | 704.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 704.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H32O15/c37-15-6-22(40)19-11-27(45)35(50-28(19)8-15)18-10-26(44)33(47)31-17(18)3-13(1-2-21(31)39)34-30(12-20-23(41)7-16(38)9-29(20)49-34)51-36(48)14-4-24(42)32(46)25(43)5-14/h4-10,13,27,30,34-35,37-38,40-47H,1-3,11-12H2/t13?,27-,30-,34-,35-/m1/s1 |
| Smiles | C1CC(=O)C2=C(CC1[C@@H]3[C@@H](CC4=C(C=C(C=C4O3)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)C(=CC(=C2O)O)[C@@H]6[C@@H](CC7=C(C=C(C=C7O6)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:ISBN:9788185042114