Spionoside A
PubChem CID: 11968951
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| Compound Synonyms | Spionoside A, (4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one, (4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-((E,3S)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-1-enyl)cyclohex-2-en-1-one, (6S,9S)-6-Hydroxyinamoside, ((-)-(6S,9S)-9-O-beta-D-glucopyranosyloxy-6,13-dihydroxy-3-oxo-alpha-ionol) |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C19H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STLXSEIODIBOIC-CDPGZDAZSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -2.039 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.102 |
| Compound Name | Spionoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8366280000000003 |
| Inchi | InChI=1S/C19H30O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t10-,13+,14+,15-,16+,17+,19+/m0/s1 |
| Smiles | C[C@@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients