Lupinisoflavone M
PubChem CID: 14728998
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| Compound Synonyms | Lupinisoflavone M, CHEBI:185611, LMPK12050183, 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzouran-5-yl]chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcoccc=O)c6cc%10CCCO)C)C))O))))O))))cccccc6)CCO5)CO)C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-3-[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O8 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)CCO3)coc2ccccc12 |
| Inchi Key | IXEGNYHOJYAEHW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | lupinisoflavone m |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Lupinisoflavone M |
| Exact Mass | 456.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H28O8/c1-24(2,30)19(27)9-14-16(26)10-18-21(22(14)28)23(29)15(11-32-18)12-5-6-17-13(7-12)8-20(33-17)25(3,4)31/h5-7,10-11,19-20,26-28,30-31H,8-9H2,1-4H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C(=C(C(=C4)O)CC(C(C)(C)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729