(Z)-3-(1,3-benzodioxol-5-yl)-1-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxyprop-2-en-1-one
PubChem CID: 10319368
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2CCCC2C1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6C=CCO6)C)C))))))OC))))C=O)/C=C/cccccc6)OCO5))))))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(1,3-benzodioxol-5-yl)-1-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxyprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O7 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)C=CCO2 |
| Inchi Key | BHXMKOWAHQATKJ-WJDWOHSUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ponganone ii |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)/C=C(/c)O, cC=CC, cOC |
| Compound Name | (Z)-3-(1,3-benzodioxol-5-yl)-1-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)-3-hydroxyprop-2-en-1-one |
| Exact Mass | 410.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H22O7/c1-23(2)8-7-14-21(27-4)15(10-20(26-3)22(14)30-23)17(25)11-16(24)13-5-6-18-19(9-13)29-12-28-18/h5-11,24H,12H2,1-4H3/b16-11- |
| Smiles | CC1(C=CC2=C(C(=CC(=C2O1)OC)C(=O)/C=C(/C3=CC4=C(C=C3)OCO4)\O)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788185042145; ISBN:9788190648912