[(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 124024
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| Compound Synonyms | [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate, UNII-MD4L7VNE2T, 1,2,6-Tri-O-galloyl-.beta.-D-glucose, PD179130, 1,2,6-Tri-O-galloyl-.beta.-D-glucopyranose, G89067, .beta.-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate), [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydrofuran-2-yl]methyl 3,4,5-trihydroxybenzoate |
|---|---|
| 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(CCC1CCC(CCC(C)C2CCCCC2)C1CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=CcccO)ccc6)O))O)))))OCCCOC=O)cccO)ccc6)O))O))))))))O[C@H]C5O)COC=O)cccO)ccc6)O))O)))))))))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OCC1COC(COC(O)C2CCCCC2)C1OC(O)C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H24O18 |
| Scaffold Graph Node Bond Level | O=C(OCC1COC(COC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCQFLGUEZXYOER-IPKUFKRGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.79 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.68 |
| Synonyms | 1,2,6-tri-0-galloyl-beta-d-glucose, 1,2,6-tri-o-galloyl-beta-glucopyranose, 1,2,6-tri-o-galloyl-β-d-glucose |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@H](C)O, cC(=O)OC, cO |
| Compound Name | [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.425420200000002 |
| Inchi | InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2/t18?,22?,26-,27?/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C([C@@H](O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| Nring | 4.0 |
| 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 Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elaeagnus Rhamnoides (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all