This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Lupalbigenin

PubChem CID: 10001388

Connections displayed (default: 10).
Loading graph...

Compound Synonyms lupalbigenin, 76754-24-0, 0RZW2IS86C, 5,7,4'-Trihydroxy-6,3'-diprenylisoflavone, 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one, UNII-0RZW2IS86C, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-6-(3-methyl-2-buten-1-yl)-, 5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-6-(3-methylbut-2-enyl)chromen-4-one, 6,3'-Diprenylgenistein, 3'-(.GAMMA.,.GAMMA.-DIMETHYLALLYL)WIGHTEONE, CHEMBL463936, SCHEMBL5614134, 3',6-Di(dimethylallyl)genistein, CHEBI:188898, GLXC-18537, HY-N3360, 3',6-Di-(dimethylallyl)-genistein, 3'-(I3,I3-Dimethylallyl)wighteone, LMPK12050190, AKOS032962122, FS-9022, 3'-(gamma,gamma-Dimethylallyl)wighteone, DA-55071, XD161537, CS-0023992, Q27237159, 5,7,4'-Trihydroxy-6,3'-diprenylisoflavone, Lupalbigenin, 5,7-dihydroxy-3-(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCCCC1
Np Classifier Class Isoflavones
Deep Smiles CC=CCcccccc6O))))ccoccc6=O))cO)ccc6)O))CC=CC)C))))))))))))))))C
Heavy Atom Count 30.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CCCCC21
Classyfire Subclass Isoflavans
Isotope Atom Count 0.0
Molecular Complexity 713.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
Prediction Hob 1.0
Class Isoflavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 6.5
Superclass Phenylpropanoids and polyketides
Subclass Isoflavans
Gsk 4 400 Rule False
Molecular Formula C25H26O5
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key HTAZIHDXIUPDQP-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.24
Logs -2.699
Rotatable Bond Count 5.0
Logd 3.379
Synonyms 3'-(gamma,gamma-Dimethylallyl)wighteone, 3'-(γ,γ-Dimethylallyl)wighteone, 3’-(γ,γ-Dimethylallyl)wighteone, 5,7,4'-Trihydroxy-6,3'-diprenylisoflavone, 5,7,4’-Trihydroxy-6,3’-diprenylisoflavone, lupalbigenin
Esol Class Poorly soluble
Functional Groups CC=C(C)C, c=O, cO, coc
Compound Name Lupalbigenin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 406.178
Formal Charge 0.0
Monoisotopic Mass 406.178
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 406.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -6.034730266666668
Inchi InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
Smiles CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 6-prenylated isoflavanones
Np Classifier Superclass Isoflavonoids