Lupinisol B
PubChem CID: 14237669
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| Compound Synonyms | Lupinisol B, 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)chromen-4-one, 3-(2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)chromen-4-one, CHEBI:187043, LMPK12050302, 121748-00-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)O))CCC=C)C))O)))))))))))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Inchi Key | OFSUVJPCIYIGKX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | lupinisol b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO, c=O, cO, coc |
| Compound Name | Lupinisol B |
| Exact Mass | 438.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 438.5 |
| Gi Absorption | False |
| 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)5-6-15-18(26)8-7-14(23(15)29)17-11-32-21-10-20(28)16(9-19(27)13(3)4)24(30)22(21)25(17)31/h5,7-8,10-11,19,26-30H,3,6,9H2,1-2,4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC(C(=C)C)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