Pumilaisoflavone D
PubChem CID: 14282794
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| Compound Synonyms | Pumilaisoflavone D, 5-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpyrano(3,2-g)chromen-6-one, 5-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one, LMPK12050271, 122221-91-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6O))OC))))ccoccc6=O))cO)ccc6)OCC=C6))C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H20O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 |
| Inchi Key | GLSGFPDIXHVCDU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | pumila isoflavone d |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Pumilaisoflavone D |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| 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/C22H20O7/c1-22(2)6-5-12-14(29-22)9-15-18(19(12)23)20(24)13(10-28-15)11-7-16(26-3)21(25)17(8-11)27-4/h5-10,23,25H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC(=C(C(=C4)OC)O)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:9788185042138