Lupinisoflavone N
PubChem CID: 14728999
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| Compound Synonyms | Lupinisoflavone N, LMPK12050284 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcoccc=O)c6cc%10CCCO)C)C))O))))O))))cccccc6O))CCO5)CO)C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O9 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)CCO3)coc2ccccc12 |
| Inchi Key | VWJDUNSQXRTRSD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | lupinisoflavone n |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cO, cOC, coc |
| Compound Name | Lupinisoflavone N |
| Exact Mass | 472.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 472.5 |
| 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/C25H28O9/c1-24(2,31)18(27)7-12-15(26)9-17-20(22(12)29)23(30)14(10-33-17)11-5-6-16-13(21(11)28)8-19(34-16)25(3,4)32/h5-6,9-10,18-19,26-29,31-32H,7-8H2,1-4H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=CC(=C2O)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