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Alpinumisoflavone

PubChem CID: 5490139

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Compound Synonyms Alpinumisoflavone, 34086-50-5, Alpinum Isoflavone, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one, 6Q33HOF94Z, CHEMBL238628, CHEBI:69746, 5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one, UNII-6Q33HOF94Z, alpiumisoflavone, SCHEMBL571695, DTXSID00187683, GLXC-17501, HY-N2857, BDBM50200542, LMPK12050202, NSC775898, AKOS032962128, FS-9772, NSC-775898, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2h,6h-benzo[1,2-b:5,4-b']dipyran-6-one, DA-50361, XA161646, H20528, AO-166/21204009, Q4735614, B0005-188629, 2H,6H-Benzodipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one, 5-Hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-2H,6H-benzodipyran-6-one, 5-hydroxy-3-(4-hydroxy-phenyl)-8,8-dimethyl-8H-pyrano[3,2-g]chromen-4-one, 5-HYDROXY-3-(4-HYDROXYPHENYL)-8,8-DIMETHYLPYRANO(3,2-G)CHROMEN-4-ONE, 5-hydroxy-7-(4-hydroxyphenyl)-2,2- dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-(8CI), 5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl- 2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, InChI=1/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H
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 CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21
Np Classifier Class Isoflavanones, Isoflavones
Deep Smiles Occcccc6))ccoccc6=O))cO)ccc6)OCC=C6))C)C
Heavy Atom Count 25.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CC3OCCCC3CC21
Classyfire Subclass Isoflavans
Isotope Atom Count 0.0
Molecular Complexity 599.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P18031, P03372, Q92731, Q965D5, n.a., Q16236
Iupac Name 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT178
Xlogp 3.9
Gsk 4 400 Rule False
Molecular Formula C20H16O5
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3
Prediction Swissadme 0.0
Inchi Key RQAMSFTXEFSBPK-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.15
Logs -3.291
Rotatable Bond Count 1.0
Logd 3.072
Synonyms alpinum, alpinum isoflavone, alpinumisoflavone
Esol Class Moderately soluble
Functional Groups c=O, cC=CC, cO, cOC, coc
Compound Name Alpinumisoflavone
Prediction Hob Swissadme 0.0
Exact Mass 336.1
Formal Charge 0.0
Monoisotopic Mass 336.1
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 336.3
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 -4.3174266
Inchi InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3
Smiles CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids