Egonol Acetate
PubChem CID: 14018770
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| Compound Synonyms | Egonol Acetate, CHEBI:69556, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl acetate, 15434-00-1, 5-(3''-acetoxypropyl)-7-methoxy-2-(3',4'-methylenedioxyphenyl)benzofuran, 3-(2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)propyl acetate, Egonol acetic acid, CHEMBL1667984, DTXSID601317159, Q27137898, 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-benzofuran-5-yl]propyl acetate |
|---|---|
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22303 |
| Iupac Name | 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOUYRIXNPBTZIN-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -6.583 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.715 |
| Compound Name | Egonol Acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.769498111111113 |
| Inchi | InChI=1S/C21H20O6/c1-13(22)24-7-3-4-14-8-16-11-18(27-21(16)20(9-14)23-2)15-5-6-17-19(10-15)26-12-25-17/h5-6,8-11H,3-4,7,12H2,1-2H3 |
| Smiles | CC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4 |
| 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