[(Z)-3-(acetyloxymethyl)-4-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]but-3-enyl] acetate
PubChem CID: 14213835
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCC2CCC3CCCC3C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | COcccccc6OC)))))CC/C=C/cccccc6)OCO5)))))))))/COC=O)C)))))COC=O)C |
| Heavy Atom Count | 33.0 |
| Scaffold Graph Node Level | C1CCC(CCCCC2CCC3OCOC3C2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-3-(acetyloxymethyl)-4-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]but-3-enyl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O8 |
| Scaffold Graph Node Bond Level | C(=Cc1ccc2c(c1)OCO2)CCc1ccccc1 |
| Inchi Key | QBKCYLIJKLGCQD-UFFVCSGVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | prasanthaline |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O, c/C=C(/C)C, c1cOCO1, cOC |
| Compound Name | [(Z)-3-(acetyloxymethyl)-4-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethoxyphenyl)methyl]but-3-enyl] acetate |
| Exact Mass | 456.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H28O8/c1-16(26)30-13-20(9-18-5-7-22(28-3)24(11-18)29-4)21(14-31-17(2)27)10-19-6-8-23-25(12-19)33-15-32-23/h5-8,10-12,20H,9,13-15H2,1-4H3/b21-10+ |
| Smiles | CC(=O)OCC(CC1=CC(=C(C=C1)OC)OC)/C(=C/C2=CC3=C(C=C2)OCO3)/COC(=O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Reference:ISBN:9788172360818