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Warangalone

PubChem CID: 5379679

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Compound Synonyms Warangalone, 4449-55-2, Scandenolone, Scandenone, Warangalon, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one, DTXSID40196193, 2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-, 2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-, 2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-en-1-yl)-2H,6H-pyrano[3,2-g]chromen-6-one, 2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 5-hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-g)chromen-6-one, SCHEMBL571534, CHEMBL458134, DTXCID50118684, HY-N1074, LMPK12050205, AKOS015896248, CS-8196, DA-78948, MS-26917, XW161525, NS00067919, B0005-418142, 5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-g]chromen-6-one #, Scandenolone, 5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methyl-2-buten-1-yl)-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-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 CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21
Np Classifier Class Isoflavones
Deep Smiles CC=CCccOCC)C)C=Cc6ccc%10occc6=O))cccccc6))O))))))))))O)))))))))))C
Heavy Atom Count 30.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CC3OCCCC3CC21
Classyfire Subclass Isoflavans
Isotope Atom Count 0.0
Molecular Complexity 752.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 5-hydroxy-7-(4-hydroxyphenyl)-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 5.9
Gsk 4 400 Rule False
Molecular Formula C25H24O5
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3
Prediction Swissadme 0.0
Inchi Key HGHOPAZIUPORIN-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.24
Logs -2.317
Rotatable Bond Count 3.0
Logd 4.167
Synonyms scandenone, warangalone
Esol Class Poorly soluble
Functional Groups CC=C(C)C, c=O, cC=CC, cO, cOC, coc
Compound Name Warangalone
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 -5.744731066666667
Inchi InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3
Smiles CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC=C(C=C4)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