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Glabranin

PubChem CID: 124049

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Compound Synonyms Glabranin, 41983-91-9, Glabranine, 8-Prenylpinocembrin, (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one, CHEBI:5368, TNP00074, (2s)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4h-chromen-4-one, 8-dimethylallylpinocembrin, TimTec1_002029, (S)-2,3-Dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-, (S)-, SCHEMBL320136, CHEMBL253998, BDBM26663, DTXSID00194796, HMS1539M05, HY-N3942, LMPK12140164, STL564423, AKOS001737904, NCGC00017206-01, NCGC00017206-02, NCGC00142379-01, DA-53567, MS-24833, XP161632, CS-0024491, C09752, G13063, AJ-738/21233006, SR-01000530493, SR-01000530493-1, BRD-K83252656-001-01-7, Q27106734, (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one, (2S)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one, (2S)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-2-phenyl-, (2S)-, Glabranine, (2S)-2,3-Dihydro-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-4H-1-benzopyran-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavanones, Pyranocoumarins
Deep Smiles CC=CCccO)cccc6O[C@@H]CC6=O)))cccccc6))))))))))O)))))))C
Heavy Atom Count 24.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass Flavans
Isotope Atom Count 0.0
Molecular Complexity 476.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P11309, P33261, P15917, P08684, P10635, P11712, O42275, P22303
Iupac Name (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT213, NPT109, NPT110, NPT212, NPT204
Xlogp 4.7
Gsk 4 400 Rule False
Molecular Formula C20H20O4
Scaffold Graph Node Bond Level O=C1CC(c2ccccc2)Oc2ccccc21
Prediction Swissadme 0.0
Inchi Key DAWSYIQAGQMLFS-SFHVURJKSA-N
Silicos It Class Moderately soluble
Fcsp3 0.25
Logs -3.525
Rotatable Bond Count 3.0
Logd 3.75
Synonyms glabranin, glabranine
Esol Class Moderately soluble
Functional Groups CC=C(C)C, cC(C)=O, cO, cOC
Compound Name Glabranin
Prediction Hob Swissadme 0.0
Exact Mass 324.136
Formal Charge 0.0
Monoisotopic Mass 324.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 324.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.9652312
Inchi InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
Smiles CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Coumarins, Flavonoids