Homoegonol
PubChem CID: 176929
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| Compound Synonyms | Homoegonol, 17375-66-5, 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol, DTXSID50169651, 5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-7-methoxy-, 2-(3,4-Dimethoxyphenyl)-5-(3-hydroxypropyl)-7-methoxybenzofuran, 3-[2-(3,4-Dimethoxyphenyl)-7-methoxybenzofuran-5-yl]-1-propanol, 3-(2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl)propan-1-ol, CHEMBL3634694, DTXCID2092142, SCHEMBL15258226, DB-228502, 3-(2-(3,4-Dimethoxyphenyl)-7-methoxybenzofuran-5-yl)propan-1-ol, 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-benzofuran-5-yl]propan-1-ol, 3-[2-(3,4-Dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]-1-propanol #, 5-(3''-Hydroxypropyl)-7-methoxy-2-(3',4'-dimethoxyphenyl)benzofuran |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCCcccccoc5cc9)OC)))))cccccc6)OC)))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O5 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFOARMALXZGCHY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3 |
| Logs | -3.43 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.533 |
| Synonyms | homoegonol |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cOC, coc |
| Compound Name | Homoegonol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.357724200000001 |
| Inchi | InChI=1S/C20H22O5/c1-22-16-7-6-14(11-18(16)23-2)17-12-15-9-13(5-4-8-21)10-19(24-3)20(15)25-17/h6-7,9-12,21H,4-5,8H2,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCO)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Glaucescens (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all