1,2,3-tri-O-galloyl--d-glucose
PubChem CID: 13270010
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| Compound Synonyms | 1,2,3-tri-O-galloyl--d-glucose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 311.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCC(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OC[C@H]OCOC=O)cccO)ccc6)O))O)))))))[C@@H][C@H][C@@H]6O))OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC(OC1CCOC(OC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4S,5R)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H24O18 |
| Scaffold Graph Node Bond Level | O=C(OC1CCOC(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | MACFXELYCBWKGT-KLAMQIOCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 1,2,3-tri-o-galloyl-d-glucose |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cC(=O)OC(C)OC, cO |
| Compound Name | 1,2,3-tri-O-galloyl--d-glucose |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27?/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](OC([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)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 Euphorbia Chamaesyce (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Prostrata (Plant) Rel Props:Reference:ISBN:9788185042145