7-Demethoxyegonol Oleate
PubChem CID: 56600473
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| Compound Synonyms | 7-Demethoxyegonol Oleate, CHEMBL1834809, CHEBI:69549, DTXSID001131064, BDBM50355398, Q27137890, 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z)-octadec-9-enoate, 9-Octadecenoic acid (9Z)-, 3-[2-(1,3-benzodioxol-5-yl)-5-benzofuranyl]propyl ester, 1336884-97-9 |
|---|---|
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42275, P22303 |
| Iupac Name | 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 11.8 |
| Molecular Formula | C36H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIGIGVBVJACSBJ-KTKRTIGZSA-N |
| Fcsp3 | 0.5277777777777778 |
| Logs | -5.145 |
| Rotatable Bond Count | 21.0 |
| Logd | 5.686 |
| Compound Name | 7-Demethoxyegonol Oleate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 560.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.622936707317075 |
| Inchi | InChI=1S/C36H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h9-10,20-23,25-27H,2-8,11-19,24,28H2,1H3/b10-9- |
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all