Demethoxyegonol
PubChem CID: 10402297
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| Compound Synonyms | demethoxyegonol, 7-Demethoxyegonol, CHEBI:69557, 2-(1,3-Benzodioxol-5-yl)-5-benzofuranpropanol, 53279-35-9, 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol, 5-(3-hydroxypropyl)-2-(3,4-methylenedioxyphenyl)benzofuran, 3-[2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol, 3-(2-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-5-yl)propan-1-ol, CHEMBL470982, DTXSID801254587, Q27137900 |
|---|---|
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQEPMZLWYOAQNI-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -6.309 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.323 |
| Compound Name | Demethoxyegonol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.267641854545454 |
| Inchi | InChI=1S/C18H16O4/c19-7-1-2-12-3-5-15-14(8-12)10-17(22-15)13-4-6-16-18(9-13)21-11-20-16/h3-6,8-10,19H,1-2,7,11H2 |
| Smiles | C1OC2=C(O1)C=C(C=C2)C3=CC4=C(O3)C=CC(=C4)CCCO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all