Lupinisoflavone B
PubChem CID: 632835
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| Compound Synonyms | Lupinisoflavone B, 6-(2,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one, RL-1, 6-(2,4-dihydroxyphenyl)-4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-5-one, LMPK12050279, 2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-6-(2,4-dihydroxyphenyl)-5H-furo[3,2-g][1]benzopyran-5-one, 6-(2,4-Dihydroxyphenyl)-4-hydroxy-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-5H-furo[3,2-g]chromen-5-one #, 91681-64-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6)O))ccoccc6=O))cO)ccc6)OCC5)CO)C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2,4-dihydroxyphenyl)-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 | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3 |
| Inchi Key | MPYLJLHMKWTFTC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (r)-lupinisoflavone b, lupinisoflavone b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Lupinisoflavone B |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| 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/C20H18O7/c1-20(2,25)16-6-11-14(27-16)7-15-17(18(11)23)19(24)12(8-26-15)10-4-3-9(21)5-13(10)22/h3-5,7-8,16,21-23,25H,6H2,1-2H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)O |
| 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