[(2R,3R)-8-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 102156383
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCCC2CCCC3CC(CC(C)C4CCCCC4)C(C4CCCCC4)CC23)C1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | O[C@H][C@H]OC=O)C=C5O))O)))))COccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O)))))))))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CCC(CCOC2CCCC3CC(OC(O)C4CCCCC4)C(C4CCCCC4)OC32)O1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R)-8-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H24O17 |
| Scaffold Graph Node Bond Level | O=C1C=CC(CCOc2cccc3c2OC(c2ccccc2)C(OC(=O)c2ccccc2)C3)O1 |
| Inchi Key | MMINOQCOHOXHST-JBGLNQESSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 8-c-ascorbylepigallocatechin 3-o-gallate |
| Esol Class | Moderately soluble |
| Functional Groups | CO, O=C1OCC(O)=C1O, cC(=O)OC, cO, cOC |
| Compound Name | [(2R,3R)-8-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Exact Mass | 632.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.101 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 632.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H24O17/c29-11-6-16(34)26(42-7-17(35)25-21(38)22(39)28(41)45-25)24-10(11)5-18(23(44-24)8-1-12(30)19(36)13(31)2-8)43-27(40)9-3-14(32)20(37)15(33)4-9/h1-4,6,17-18,23,25,29-39H,5,7H2/t17-,18+,23+,25+/m0/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2OC[C@@H]([C@@H]3C(=C(C(=O)O3)O)O)O)O)O)C4=CC(=C(C(=C4)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 |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729