CID 14484636
PubChem CID: 14484636
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Betulalbuside A, 64776-96-1, CHEBI:174515, FS-8917, -D-Glucopyranoside, (2E,6R)-6-hydroxy-2,6-dimethyl-2,7-octadienyl, (2R,3R,4S,5S,6R)-2-(((E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC/C=C/CCCC=C))O)C)))))/C))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCOCC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H28O7 |
| Scaffold Graph Node Bond Level | C1CCOCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEHZDNHJZBEGME-GTQRNPCRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -1.235 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.228 |
| Synonyms | betulalbuside |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C, C=CC, CO, CO[C@@H](C)OC |
| Compound Name | CID 14484636 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2090366000000001 |
| Inchi | InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15-,16?/m1/s1 |
| Smiles | C/C(=C\CCC(C)(C=C)O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Betula Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Breynia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all