Trigalloylglucose
PubChem CID: 90116889
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| Compound Synonyms | trigalloylglucose, SCHEMBL15667245 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 352.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC(C(C)C1CCCCC1)C(C)C(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OC[C@H][C@H][C@][C@]C=O)cccO)ccc6)O))O))))))C=O)C=O)cccO)ccc6)O))O)))))))O))C=O)cccO)ccc6)O))O))))))O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Dibenzylbutane lignans |
| Scaffold Graph Node Level | OC(CC(C(O)C1CCCCC1)C(O)C(O)C1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4S)-3,4-dihydroxy-3-(3,4,5-trihydroxybenzoyl)-1,5-bis(3,4,5-trihydroxyphenyl)-4-[(1R,2R)-1,2,3-trihydroxypropyl]pentane-1,2,5-trione |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | -2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H24O18 |
| Scaffold Graph Node Bond Level | O=C(CC(C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | UHDJFCOJSFPKML-UOAHBSSISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | trigalloylglucose |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)C(C)=O, cC(C)=O, cO |
| Compound Name | Trigalloylglucose |
| Exact Mass | 636.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.096 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 636.5 |
| 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/C27H24O18/c28-7-17(35)24(42)26(44,22(40)9-3-13(31)20(38)14(32)4-9)27(45,23(41)10-5-15(33)21(39)16(34)6-10)25(43)18(36)8-1-11(29)19(37)12(30)2-8/h1-6,17,24,28-35,37-39,42,44-45H,7H2/t17-,24-,26+,27+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)[C@@](C(=O)C2=CC(=C(C(=C2)O)O)O)([C@@]([C@@H]([C@@H](CO)O)O)(C(=O)C3=CC(=C(C(=C3)O)O)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 Phyllanthus Emblica (Plant) Rel Props:Reference:ISBN:9788185042053