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Nevadensin

PubChem CID: 160921

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Compound Synonyms Nevadensin, Lysionotin, 152743-19-6, 10176-66-6, nebadensin, Lysionatin, Nevadensin A, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one, CHEBI:7545, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-, 5,7-dihydroxy-6,8,4'-trimethoxyflavone, DTXSID40144174, 5,7-Dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 5,7-hydroxy-4',6,8-trimethoxyflavone, 5,7-Dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, flavone, 5,7-dihydroxy-4',6,8-trimethoxy-, Nevadensin (Standard), CHEMBL312073, MEGxp0_001862, SCHEMBL2178589, DTXCID5066665, ACon0_001112, ACon1_000159, BDBM84985, HY-N1377R, HY-N1377, LMPK12111442, s3877, AKOS030529142, CCG-267965, DS-3279, FL66117, FN65793, NCGC00180824-01, AC-34708, DA-56078, DA-76142, CS-0016793, NS00074041, BRD-K52406168-001-01-7, Q27107527
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 94.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles COcccccc6))ccc=O)cco6)cOC))ccc6O))OC)))O
Heavy Atom Count 25.0
Classyfire Class Flavonoids
Description Nevadensin, also known as pedunculin or 5,7-hydroxy-4',6,8-trimethoxyflavone, is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, nevadensin is considered to be a flavonoid lipid molecule. Nevadensin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nevadensin can be found in peppermint and sweet basil, which makes nevadensin a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 512.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P15559, P07943
Iupac Name 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.9
Superclass Phenylpropanoids and polyketides
Subclass O-methylated flavonoids
Gsk 4 400 Rule True
Molecular Formula C18H16O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key KRFBMPVGAYGGJE-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1666666666666666
Logs -4.185
Rotatable Bond Count 4.0
Logd 2.478
Synonyms 5,7-Dihydroxy-4',6,8-trimethoxyflavone, Lysionotin, Nevadensin, Nevadensin a, Nevadensin?, Pedunculin, 5,7-Hydroxy-4',6,8-trimethoxyflavone, nevadensin, nevadensin a
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Nevadensin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 344.09
Formal Charge 0.0
Monoisotopic Mass 344.09
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 344.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.5388778000000007
Inchi InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
Smiles COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 8-O-methylated flavonoids
Np Classifier Superclass Flavonoids