Lupinisoflavone H
PubChem CID: 14237662
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Lupinisoflavone H, 6-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-5-one, 6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one, LMPK12050285, 121747-92-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)OCC5)CO)C)C)))))))))))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3 |
| Inchi Key | BBJBSCHGUMCQQR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | lupinisoflavone h |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | Lupinisoflavone H |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| 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/C25H26O7/c1-12(2)5-6-14-17(26)8-7-13(22(14)27)16-11-31-19-10-18-15(23(28)21(19)24(16)29)9-20(32-18)25(3,4)30/h5,7-8,10-11,20,26-28,30H,6,9H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC4=C(CC(O4)C(C)(C)O)C(=C3C2=O)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