Ponganone VIII
PubChem CID: 15160709
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| Compound Synonyms | Ponganone VIII, 3-(1,3-Benzodioxol-5-yl)-1-(5,8-dimethoxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-methoxy-1-propanone, LMPK12120585, 142608-94-4, 3-(1,3-benzodioxol-5-yl)-1-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)-3-methoxypropan-1-one |
|---|---|
| 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 | CC(CCC1CCC2CCCC2C1)C1CCC2CCCCC2C1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COCcccccc6)OCO5))))))))CC=O)cccOC))ccc6OC)))C=CCO6)C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-1-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)-3-methoxypropan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O7 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccc2c(c1)OCO2)c1ccc2c(c1)C=CCO2 |
| Inchi Key | UETHJWQOQPORJI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ponganone 8, ponganone viii |
| Esol Class | Moderately soluble |
| Functional Groups | COC, c1cOCO1, cC(C)=O, cC=CC, cOC |
| Compound Name | Ponganone VIII |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| 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/C24H26O7/c1-24(2)9-8-15-22(28-5)16(11-21(27-4)23(15)31-24)17(25)12-19(26-3)14-6-7-18-20(10-14)30-13-29-18/h6-11,19H,12-13H2,1-5H3 |
| Smiles | CC1(C=CC2=C(C(=CC(=C2O1)OC)C(=O)CC(C3=CC4=C(C=C3)OCO4)OC)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788185042145