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Ulexone A

PubChem CID: 14583600

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Compound Synonyms ulexone A, 5,7-Dihydroxy-8-prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone, CHEMBL461062, LMPK12050211, 3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one, 128988-20-5, 3-(2,2-dimethyl-2h-1-benzopyran-6-yl)-5 ,7-dihydroxy-8-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 76.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCC2CCCCC2C1
Np Classifier Class Isoflavones
Deep Smiles CC=CCccO)cccc6occc6=O))cccccc6)C=CCO6)C)C))))))))))))))O)))))))C
Heavy Atom Count 30.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCC3OCCCC3C2)COC2CCCCC21
Classyfire Subclass Pyranoisoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 760.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 5.9
Gsk 4 400 Rule False
Molecular Formula C25H24O5
Scaffold Graph Node Bond Level O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key ZPJWXFWZRLIDMC-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.24
Rotatable Bond Count 3.0
Synonyms ulexone a
Esol Class Moderately soluble
Functional Groups CC=C(C)C, c=O, cC=CC, cO, cOC, coc
Compound Name Ulexone A
Prediction Hob Swissadme 0.0
Exact Mass 404.162
Formal Charge 0.0
Monoisotopic Mass 404.162
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 404.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.7447310666666676
Inchi InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-20(27)22-23(28)18(13-29-24(17)22)15-6-8-21-16(11-15)9-10-25(3,4)30-21/h5-6,8-13,26-27H,7H2,1-4H3
Smiles CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC4=C(C=C3)OC(C=C4)(C)C)C
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids