7-Demethoxyegonol-9(Z),12(Z)Linoleate
PubChem CID: 56600472
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| Compound Synonyms | 7-Demethoxyegonol-9(Z),12(Z)Linoleate, CHEMBL1834807, CHEBI:69547, DTXSID601119826, BDBM50355397, Q27137887, 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate, 1336884-96-8, 9,12-Octadecadienoic acid (9Z,12Z)-, 3-[2-(1,3-benzodioxol-5-yl)-5-benzofuranyl]propyl ester |
|---|---|
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| 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 (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 11.1 |
| Molecular Formula | C36H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AABHSZUTAUSICN-HZJYTTRNSA-N |
| Fcsp3 | 0.4722222222222222 |
| Logs | -3.34 |
| Rotatable Bond Count | 20.0 |
| Logd | 5.754 |
| Compound Name | 7-Demethoxyegonol-9(Z),12(Z)Linoleate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 558.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.248037507317074 |
| Inchi | InChI=1S/C36H46O5/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/h6-7,9-10,20-23,25-27H,2-5,8,11-19,24,28H2,1H3/b7-6-,10-9- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC1=CC2=C(C=C1)OC(=C2)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all