[(2S,3R,4S,5S,6R)-6-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 49777225
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| Compound Synonyms | [(2S,3R,4S,5S,6R)-6-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC(C)C2CCCCC2)C(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O[C@@H]O[C@@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@@H]6OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OCC1OCC(OC(O)C2CCCCC2)C(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H28O22 |
| Scaffold Graph Node Bond Level | O=C(OCC1OCC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | RJINLRBSXMOGAQ-MXRHIPGXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | 2,3,4,6-tetragalloyl-glucose |
| Esol Class | Moderately soluble |
| Functional Groups | CO[C@H](C)O, cC(=O)OC, cO |
| Compound Name | [(2S,3R,4S,5S,6R)-6-hydroxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Exact Mass | 788.107 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 788.107 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 788.6 |
| 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/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27+,28-,29-,34+/m0/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)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 |
| 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 Terminalia Arjuna (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279