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Aucuparin

PubChem CID: 442508

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Compound Synonyms Aucuparin, 3687-28-3, 2,6-dimethoxy-4-phenylphenol, (1,1-Biphenyl)-4-ol, 3,5-dimethoxy-, UNII-18IC7401L0, (1,1'-Biphenyl)-4-ol, 3,5-dimethoxy-, 18IC7401L0, 2,6-dimethoxy-4-phenyl-phenol, 3,5-Dimethoxy-(1,1'-biphenyl)-4-ol, CHEBI:2920, DTXSID40190353, C09918, PHENOL, 2,6-DIMETHOXY-4-PHENYL-, 3,5-Dimethoxy-[1,1'-biphenyl]-4-ol, AC1L9CZ5, Aucaparin, SureCN11223391, CHEMBL1079777, SCHEMBL11223391, 4-Hydroxy-3,5-dimethoxybiphenyl, DTXCID50112844, AKOS030531275, 3,5-dimethoxy(1,1'-biphenyl)-4-ol, DA-71140, TS-10140, (1,1'-biphenyl)-4-ol,3,5-dimethoxy-, HY-137992, CS-0143554, Q27105881
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCCCC2)CC1
Np Classifier Class p-Terphenyls
Deep Smiles COcccccc6O))OC))))cccccc6
Heavy Atom Count 17.0
Classyfire Class Benzene and substituted derivatives
Description Aucuparin, also known as 3,5-dimethoxy-(1,1'-biphenyl)-4-ol or 2,6-dimethoxy-4-phenylphenol, belongs to biphenyls and derivatives class of compounds. Those are organic compounds containing to benzene rings linked together by a C-C bond. Aucuparin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Aucuparin can be found in loquat and rowanberry, which makes aucuparin a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level C1CCC(C2CCCCC2)CC1
Classyfire Subclass Biphenyls and derivatives
Isotope Atom Count 0.0
Molecular Complexity 212.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,6-dimethoxy-4-phenylphenol
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.1
Superclass Benzenoids
Subclass Biphenyls and derivatives
Gsk 4 400 Rule True
Molecular Formula C14H14O3
Scaffold Graph Node Bond Level c1ccc(-c2ccccc2)cc1
Prediction Swissadme 0.0
Inchi Key KCKBEANTNJGRCV-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1428571428571428
Logs -4.072
Rotatable Bond Count 3.0
Logd 3.209
Synonyms 3,5-Dimethoxy-(1,1'-biphenyl)-4-ol, aucaparin, aucuparin
Esol Class Soluble
Functional Groups cO, cOC
Compound Name Aucuparin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 230.094
Formal Charge 0.0
Monoisotopic Mass 230.094
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 230.26
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.5701835411764713
Inchi InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3
Smiles COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Biphenyls and derivatives
Np Classifier Superclass Terphenyls

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