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2,5-Dihydroxy-3,6-diphenyl-p-benzoquinone

PubChem CID: 11056

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Compound Synonyms 548-59-4, Orygameic acid, 2,5-Dihydroxy-3,6-diphenyl-p-benzoquinone, NSC 44175, S 1148, 2,5-dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione, NSC44175, 2,5-Dihydroxy-3,6-diphenyl-1,4-benzoquinone, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-diphenyl-, 3',6'-dihydroxy-[1,1':4',1''-terphenyl]-2',5'-dione, VM7U3VEH5G, 2,5-Dihydroxy-3,6-diphenyl-2,5-cyclohexadiene-1,4-dione, NSC-44175, p-BENZOQUINONE, 2,5-DIHYDROXY-3,6-DIPHENYL-, 2,5-Dihydroxy-3,6-diphenylbenzo-1,4-quinone, BRN 2057889, UNII-VM7U3VEH5G, 4-08-00-03298 (Beilstein Handbook Reference), SCHEMBL2445444, DTXSID50203281, CHEBI:144197, HZKFHDXTSAYOSN-UHFFFAOYSA-N, AKOS030239814, 2,5-Diphenyl-3,6-dihydroxybenzochinon, Quinone, 2,5-dihydroxy-3,6-diphenyl-, p-Benzoquinone,5-dihydroxy-3,6-diphenyl-, 2,4-dione, 2,5-dihydroxy-3,6-diphenyl-, NS00075454, 2,5-diphenyl-3,6-dihydroxy-1,4-benzoquinone, Q21402073
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 74.6
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)C(C)CC1C1CCCCC1
Np Classifier Class p-Terphenyls
Deep Smiles OC=Ccccccc6))))))C=O)C=CC6=O))cccccc6)))))))O
Heavy Atom Count 22.0
Classyfire Class Organooxygen compounds
Description Vulgarol, also known as 2,5-dihydroxy-3,6-diphenyl-1,4-benzoquinone, is a member of the class of compounds known as P-benzoquinones. P-benzoquinones are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. Vulgarol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Vulgarol can be found in mugwort, which makes vulgarol a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CC(C2CCCCC2)C(O)CC1C1CCCCC1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 493.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P12931
Iupac Name 2,5-dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 3.0
Gsk 4 400 Rule True
Molecular Formula C18H12O4
Scaffold Graph Node Bond Level O=C1C=C(c2ccccc2)C(=O)C=C1c1ccccc1
Prediction Swissadme 0.0
Inchi Key HZKFHDXTSAYOSN-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0
Logs -4.088
Rotatable Bond Count 2.0
Logd 2.732
Synonyms 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-diphenyl-, 2,5-Dihydroxy-3,6-diphenyl-2,5-cyclohexadiene-1,4-dione, 2,5-Dihydroxy-3,6-diphenyl-p-benzoquinone, 2,5-Dihydroxy-3,6-diphenylbenzo-1,4-quinone, Orygameic acid, p-Benzoquinone, 2,5-dihydroxy-3,6-diphenyl-, Polyporic acid, Polyporin, Vulgarol, vulgarol
Esol Class Soluble
Functional Groups cC1=C(O)C(=O)C(c)=C(O)C1=O
Compound Name 2,5-Dihydroxy-3,6-diphenyl-p-benzoquinone
Prediction Hob Swissadme 0.0
Exact Mass 292.074
Formal Charge 0.0
Monoisotopic Mass 292.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 292.3
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 -3.820134363636363
Inchi InChI=1S/C18H12O4/c19-15-13(11-7-3-1-4-8-11)16(20)18(22)14(17(15)21)12-9-5-2-6-10-12/h1-10,19,22H
Smiles C1=CC=C(C=C1)C2=C(C(=O)C(=C(C2=O)O)C3=CC=CC=C3)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Terphenyls

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