Ampelopsisionoside
PubChem CID: 11269249
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| Compound Synonyms | Ampelopsisionoside, 138665-44-8, CHEMBL3608836, AKOS040735908 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C19H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFTPTUOKFIIFJH-MODFVPIOSA-N |
| Fcsp3 | 0.8421052631578947 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Ampelopsisionoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 388.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4585334000000008 |
| Inchi | InChI=1S/C19H32O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-11,13-17,20,22-25H,7-9H2,1-4H3/b6-5+/t10-,11-,13-,14-,15+,16-,17-,19-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients