Jusmicranthin ethyl ether
PubChem CID: 398934
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| Compound Synonyms | Jusmicranthin ethyl ether, NSC709246, CHEMBL1980830, NSC-709246, NCI60_038564 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CC1CCC3CCCC3C1C2C1CCC2CCCC2C1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | CCOCOC=O)cc5ccccccc6)OCO5))))))))ccc6)cccc6OCO5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1OCC2C1CC1CCC3OCOC3C1C2C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-(1,3-benzodioxol-5-yl)-9-ethoxy-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H16O7 |
| Scaffold Graph Node Bond Level | O=C1OCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 |
| Inchi Key | JJXCEOLNFSCNNE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | jusmicranthin ethyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | COC1ccC(=O)O1, c1cOCO1 |
| Compound Name | Jusmicranthin ethyl ether |
| Exact Mass | 392.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| 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/C22H16O7/c1-2-24-22-19-13(21(23)29-22)7-11-4-6-15-20(28-10-26-15)18(11)17(19)12-3-5-14-16(8-12)27-9-25-14/h3-8,22H,2,9-10H2,1H3 |
| Smiles | CCOC1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)O1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
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