Betulalbuside A
PubChem CID: 10382095
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Betulalbuside A, 64776-96-1, (6E)-3,7-Dimethyl-8-(beta-D-glucopyranosyloxy)-1,6-octadiene-3-ol, (2R,3R,4S,5S,6R)-2-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, Betulalbusides A, CHEMBL1779145, DTXSID801317098, AKOS040734592 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C16H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WEHZDNHJZBEGME-PAHMEIBGSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Betulalbuside A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 332.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| 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\CC[C@](C)(C=C)O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients