1-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propane-1,3-diol
PubChem CID: 11121421
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| Compound Synonyms | 62306-72-3, CHEMBL3634693, DB-321899, (-)-1-[2-(1,3-BENZODIOXOL-5-YL)-7-METHOXYBENZOFURAN-5-YL ]-1,3-PROPANEDIOL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C3CC4CCCCC4C3)CC2C1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCCcccccoc5cc9)OC)))))cccccc6)OCO5)))))))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC2OC(C3CCC4OCOC4C3)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propane-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O6 |
| Scaffold Graph Node Bond Level | c1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1 |
| Inchi Key | MINVCYFPVPBILB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | machicendiol |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, cOC, coc |
| Compound Name | 1-[2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propane-1,3-diol |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H18O6/c1-22-18-8-12(14(21)4-5-20)6-13-9-16(25-19(13)18)11-2-3-15-17(7-11)24-10-23-15/h2-3,6-9,14,20-21H,4-5,10H2,1H3 |
| Smiles | COC1=C2C(=CC(=C1)C(CCO)O)C=C(O2)C3=CC4=C(C=C3)OCO4 |
| 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