Egonol Oleate
PubChem CID: 56659293
Connections displayed (default: 10).
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| Compound Synonyms | Egonol Oleate, CHEMBL1834808, CHEBI:69548, DTXSID801133945, BDBM50355396, Q27137889, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (9Z)-octadec-9-enoate, 3-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranyl]propyl (9Z)-9-octadecenoate, 1027369-38-5 |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| 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)-7-methoxy-1-benzofuran-5-yl]propyl (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 11.8 |
| Molecular Formula | C37H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVZWPCDBHBSBHJ-KHPPLWFESA-N |
| Fcsp3 | 0.5405405405405406 |
| Logs | -5.06 |
| Rotatable Bond Count | 22.0 |
| Logd | 5.927 |
| Compound Name | Egonol Oleate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 590.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.717905734883724 |
| Inchi | InChI=1S/C37H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(38)40-23-18-19-29-24-31-27-33(43-37(31)35(25-29)39-2)30-21-22-32-34(26-30)42-28-41-32/h10-11,21-22,24-27H,3-9,12-20,23,28H2,1-2H3/b11-10- |
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC1=CC2=C(C(=C1)OC)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