Vibsanin S
PubChem CID: 11293010
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| Compound Synonyms | Vibsanin S, ((1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7-(3-hydroxy-4-methylpent-4-enyl)-7,11-dimethyl-12-oxabicyclo(9.1.0)dodeca-4,8-dien-10-yl) 3-methylbut-2-enoate, [(1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7-(3-hydroxy-4-methylpent-4-enyl)-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-10-yl] 3-methylbut-2-enoate, CHEMBL471392, 666825-23-6 |
|---|---|
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-(3-hydroxy-4-methylpent-4-enyl)-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C25H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKSGHWFSPWAVLA-SZKYJHLSSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.123 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.143 |
| Compound Name | Vibsanin S |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 418.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.616158800000001 |
| Inchi | InChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3/b14-11+,19-9+/t20?,21-,22+,24-,25+/m1/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/CO)(C)CCC(C(=C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all