6-O-Galloylarbutin
PubChem CID: 3083924
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6-O-Galloylarbutin, 6-O-Galloyl arbutin, 5991-00-4, beta-D-Glucopyranoside, 4-hydroxyphenyl, 6-(3,4,5-trihydroxybenzoate), DTXSID10975331, 4-Hydroxyphenyl 6-O-(3,4,5-trihydroxybenzoyl)hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1 |
| Deep Smiles | Occcccc6))O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O11 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPFBMNKCSZQESS-WIMVFMHDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3157894736842105 |
| Logs | -2.314 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.008 |
| Synonyms | 6-o-galloyl arbutin, 6-o-galloylarbutin |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)OC, cO, cO[C@@H](C)OC |
| Compound Name | 6-O-Galloylarbutin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 424.4 |
| 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 |
| Esol | -1.9111196000000004 |
| Inchi | InChI=1S/C19H20O11/c20-9-1-3-10(4-2-9)29-19-17(26)16(25)15(24)13(30-19)7-28-18(27)8-5-11(21)14(23)12(22)6-8/h1-6,13,15-17,19-26H,7H2/t13-,15-,16+,17-,19-/m1/s1 |
| Smiles | C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Bergenia Purpurascens (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all