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Auriculatin

PubChem CID: 5358847

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Compound Synonyms AURICULATIN, 20387-73-9, 7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one, S9EN4D8F6C, NSC285657, UNII-S9EN4D8F6C, NSC 285657, NSC-285657, DTXSID10174322, 7-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-2H,6H-benzo[1,2-b, 2H,6H-BENZO(1,2-B:5,4-B')DIPYRAN-6-ONE, 7-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-2,2-DIMETHYL-10-(3-METHYL-2-BUTENYL)-, 7-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-2,2-DIMETHYL-10-(3-METHYL-2-BUTENYL)-2H,6H-BENZO(1,2-B:5,4-B')DIPYRAN-6-ONE, 7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-g)chromen-6-one, SCHEMBL3130630, CHEMBL4217183, DTXCID4096813, CHEBI:178567, LMPK12050315, XA161660, DS-001633, 2H,6h-benzo[1,2-b:5,4-b]dipyran-6-one,7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-, 7-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one, NCGC00384972-01!7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one, NSC 285657, 7-(2,4-Dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methyl-2-butenyl)-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21
Np Classifier Class Isoflavones
Deep Smiles CC=CCccOCC)C)C=Cc6ccc%10occc6=O))cccccc6O)))O))))))))))O)))))))))))C
Heavy Atom Count 31.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CC3OCCCC3CC21
Classyfire Subclass Isoflavans
Isotope Atom Count 0.0
Molecular Complexity 792.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 5.5
Gsk 4 400 Rule False
Molecular Formula C25H24O6
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3
Prediction Swissadme 0.0
Inchi Key IEKQCBVQJGWJRO-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.24
Logs -2.435
Rotatable Bond Count 3.0
Logd 3.634
Synonyms auriculatin
Esol Class Poorly soluble
Functional Groups CC=C(C)C, c=O, cC=CC, cO, cOC, coc
Compound Name Auriculatin
Prediction Hob Swissadme 0.0
Exact Mass 420.157
Formal Charge 0.0
Monoisotopic Mass 420.157
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 420.5
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 -5.610693683870968
Inchi InChI=1S/C25H24O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-12,26-28H,7H2,1-4H3
Smiles CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids