[(2R,3R)-5,7-dihydroxy-8-[(1R,2R)-2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 467310
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| Compound Synonyms | CHEMBL348910, SCHEMBL5087872 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 406.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCCC(C(C3CCCCC3)C(CC3CCCCC3)CC(C)C3CCCCC3)C2CC1C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Flavan-3-ols, Gallotannins |
| Deep Smiles | OcccO)ccc6)O))C[C@H][C@@H]ccO)cccc6O[C@@H][C@@H]C6)OC=O)cccO)ccc6)O))O))))))))cccO)ccc6)O))O)))))))))O)))))cccO)ccc6)O))O))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(OC1CC2CCCC(C(C3CCCCC3)C(CC3CCCCC3)OC(O)C3CCCCC3)C2OC1C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R)-5,7-dihydroxy-8-[(1R,2R)-2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-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 | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H36O22 |
| Scaffold Graph Node Bond Level | O=C(OC1Cc2cccc(C(c3ccccc3)C(Cc3ccccc3)OC(=O)c3ccccc3)c2OC1c1ccccc1)c1ccccc1 |
| Inchi Key | SKYSKYXPHIEIOH-HGFNXMTOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | assamicain a |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | [(2R,3R)-5,7-dihydroxy-8-[(1R,2R)-2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Exact Mass | 916.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.17 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 916.7 |
| 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/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(64-43(62)16-5-29(54)39(60)30(55)6-16)35(14-1-25(50)37(58)26(51)2-14)36-24(49)13-23(48)20-12-34(65-44(63)17-7-31(56)40(61)32(57)8-17)41(66-42(20)36)15-3-27(52)38(59)28(53)4-15/h1-10,13,33-35,41,45-61H,11-12H2/t33-,34-,35+,41-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H](C3=CC(=C(C(=C3)O)O)O)[C@@H](CC4=C(C=C(C=C4O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1), Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729