Lupinisoflavone L
PubChem CID: 14728997
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| Compound Synonyms | Lupinisoflavone L, 5-hydroxy-7-(4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpyrano(3,2-g)chromen-6-one, 5-hydroxy-7-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-2,2-dimethylpyrano[3,2-g]chromen-6-one, LMPK12050275, 128700-27-6 |
|---|---|
| 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(C2CCC3CCCC3C2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OccCCOc5ccc9ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))CO)C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCC3C2)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 | 5-hydroxy-7-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-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 | C25H24O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)CCO3)coc2cc3c(cc12)C=CCO3 |
| Inchi Key | KEWUZAKGUIPPDR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lupinisoflavone l |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Lupinisoflavone L |
| 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)8-7-13-17(32-24)10-18-20(22(13)27)23(28)15(11-30-18)12-5-6-16-14(21(12)26)9-19(31-16)25(3,4)29/h5-8,10-11,19,26-27,29H,9H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=C(C5=C(C=C4)OC(C5)C(C)(C)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