[(2R,3R,4S,5R)-6,7-dioxo-2,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]-7-(3,4,5-trihydroxyphenyl)heptyl] 3,4,5-trihydroxybenzoate
PubChem CID: 87574482
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| Compound Synonyms | SCHEMBL3787775 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 530.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC(CC(C)C1CCCCC1)C(CC(C)C1CCCCC1)C(CC(C)C1CCCCC1)C(CC(C)C1CCCCC1)C(C)C(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CcccO)ccc6)O))O)))))O[C@@H][C@@H][C@H]C=O)C=O)cccO)ccc6)O))O)))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))[C@H]OC=O)cccO)ccc6)O))O)))))))COC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 78.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OCC(OC(O)C1CCCCC1)C(OC(O)C1CCCCC1)C(OC(O)C1CCCCC1)C(OC(O)C1CCCCC1)C(O)C(O)C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4S,5R)-6,7-dioxo-2,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]-7-(3,4,5-trihydroxyphenyl)heptyl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H36O30 |
| Scaffold Graph Node Bond Level | O=C(OCC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C(=O)C(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | GFRQAEFLFKLOOS-CRGXZIBMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | hexagalloylglucose |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)C(C)=O, cC(=O)OC, cO |
| Compound Name | [(2R,3R,4S,5R)-6,7-dioxo-2,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]-7-(3,4,5-trihydroxyphenyl)heptyl] 3,4,5-trihydroxybenzoate |
| Exact Mass | 1092.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1092.13 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1092.8 |
| 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/C48H36O30/c49-20-1-14(2-21(50)34(20)62)33(61)40(68)42(77-47(72)18-9-28(57)38(66)29(58)10-18)43(78-48(73)19-11-30(59)39(67)31(60)12-19)41(76-46(71)17-7-26(55)37(65)27(56)8-17)32(75-45(70)16-5-24(53)36(64)25(54)6-16)13-74-44(69)15-3-22(51)35(63)23(52)4-15/h1-12,32,41-43,49-60,62-67H,13H2/t32-,41-,42+,43+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)[C@@H]([C@H]([C@@H]([C@@H](COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)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) |
- 1. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163