Pumilaisoflavone A
PubChem CID: 14035924
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| Compound Synonyms | Pumilaisoflavone A, CHEBI:185881, DTXSID701105771, LMPK12050272, 115712-89-5, 7-[3,5-dimethoxy-4-(2-methylbut-3-en-2-yloxy)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one, 7-[4-[(1,1-Dimethyl-2-propenyl)oxy]-3,5-dimethoxyphenyl]-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-ba(2)]dipyran-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | C=CCOccOC))cccc6OC))))ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[3,5-dimethoxy-4-(2-methylbut-3-en-2-yloxy)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 |
| Inchi Key | KUMFNGIFCQBBKW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | pumilaisoflavone a |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Pumilaisoflavone A |
| Exact Mass | 464.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 464.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H28O7/c1-8-26(2,3)34-25-20(30-6)11-15(12-21(25)31-7)17-14-32-19-13-18-16(9-10-27(4,5)33-18)23(28)22(19)24(17)29/h8-14,28H,1H2,2-7H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC(=C(C(=C4)OC)OC(C)(C)C=C)OC)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Pumila (Plant) Rel Props:Reference:ISBN:9788172363093