[(2R,3R)-2-[8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3a,5,6-trihydroxy-3-oxo-8bH-cyclopenta[b][1]benzofuran-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 100936097
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2CCCCC2CC1C1CCCC2CC3C(C)CC(C4CC5CCCCC5CC4CC(C)C4CCCCC4)C3C21)C1CCCCC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OcccO)ccc6)O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))C=CC=O)CC5cccccc6O9))O))O)))COcccO)ccc6CC%10OC=O)cccO)ccc6)O))O))))))))))O)))))))))))O |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2OC3CCCCC3CC2OC(O)C2CCCCC2)C2C1OC1CCCC(C3OC4CCCCC4CC3OC(O)C3CCCCC3)C12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-2-[8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3a,5,6-trihydroxy-3-oxo-8bH-cyclopenta[b][1]benzofuran-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H32O21 |
| Scaffold Graph Node Bond Level | O=C(OC1Cc2ccccc2OC1C1=CC(=O)C2Oc3cccc(C4Oc5ccccc5CC4OC(=O)c4ccccc4)c3C12)c1ccccc1 |
| Inchi Key | YYUUNHNAFZSUQJ-IGYZVPSASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | oolongtheanin |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC, cO, cOC, cOC1(O)CC(C)=CC1=O |
| Compound Name | [(2R,3R)-2-[8-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3a,5,6-trihydroxy-3-oxo-8bH-cyclopenta[b][1]benzofuran-1-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Exact Mass | 884.144 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.144 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 884.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H32O21/c44-15-5-21(46)17-10-30(62-41(57)13-1-23(48)35(54)24(49)2-13)38(60-28(17)7-15)19-9-27(52)37(56)40-33(19)34-20(12-32(53)43(34,59)64-40)39-31(11-18-22(47)6-16(45)8-29(18)61-39)63-42(58)14-3-25(50)36(55)26(51)4-14/h1-9,12,30-31,34,38-39,44-52,54-56,59H,10-11H2/t30?,31-,34?,38?,39-,43?/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=O)C4(C3C5=C(O4)C(=C(C=C5C6C(CC7=C(C=C(C=C7O6)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)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:https://doi.org/10.2174/0929867033456729