Lupinisoflavone K
PubChem CID: 14728996
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| Compound Synonyms | Lupinisoflavone K, 4-hydroxy-6-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-5-one, 4-hydroxy-6-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one, LMPK12050276, 128700-26-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCC3CCCCC3C2)CCC2CC3CCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OccC=CCOc6ccc%10ccoccc6=O))cO)ccc6)OCC5)CO)C)C)))))))))))))))))C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2CC3OCCC3CC21 |
| 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 | 4-hydroxy-6-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)C=CCO3)coc2cc3c(cc12)CCO3 |
| Inchi Key | SSGWBHWZUDKMNN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lupinisoflavone k |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Lupinisoflavone K |
| Exact Mass | 436.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 436.5 |
| 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/C25H24O7/c1-24(2)8-7-13-16(32-24)6-5-12(21(13)26)15-11-30-18-10-17-14(22(27)20(18)23(15)28)9-19(31-17)25(3,4)29/h5-8,10-11,19,26-27,29H,9H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=CC5=C(CC(O5)C(C)(C)O)C(=C4C3=O)O)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 Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729