Cadiyenol
PubChem CID: 17757599
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| Compound Synonyms | cadiyenol, CHEBI:65538, Q27133989, methyl 5-[(9E)-6,15-dihydroxy-8-methoxyheptadeca-9,16-dien-11,13-diyn-7-yl]oxypentanoate, methyl 5-{[(9E)-6,15-dihydroxy-8-methoxyheptadeca-9,16-diene-11,13-diyn-7-yl]oxy}pentanoate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | LCCGCXCFZHBCJT-SFQUDFHCSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 17.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | Cadiyenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.251 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-[(9E)-6,15-dihydroxy-8-methoxyheptadeca-9,16-dien-11,13-diyn-7-yl]oxypentanoate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.6278852000000015 |
| Inchi | InChI=1S/C24H36O6/c1-5-7-10-16-21(26)24(30-19-14-13-18-23(27)29-4)22(28-3)17-12-9-8-11-15-20(25)6-2/h6,12,17,20-22,24-26H,2,5,7,10,13-14,16,18-19H2,1,3-4H3/b17-12+ |
| Smiles | CCCCCC(C(C(/C=C/C#CC#CC(C=C)O)OC)OCCCCC(=O)OC)O |
| Xlogp | 3.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C24H36O6 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients