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Jaceosidin

PubChem CID: 5379096

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Compound Synonyms Jaceosidin, 18085-97-7, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one, 4',5,7-Trihydroxy-3',6-dimethoxyflavone, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, JACEOSIDINE, JASEOCIDIN, CHEBI:66103, 5U4Y68G678, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one, DTXSID00171022, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one, FLAVONE, 4',5,7-TRIHYDROXY-3',6-DIMETHOXY-, MFCD01081948, Jaceosidin (Standard), CHEMBL487601, SCHEMBL3960077, DTXCID9093513, UNII-5U4Y68G678, BDBM84984, HY-N0831R, GLXC-13964, BCP10203, EX-A7727, HY-N0831, LMPK12111235, MSK158700, SC3961, ZB1886, AKOS015917411, AC-7927, FJ74068, AS-73451, DA-64607, CS-0009862, NS00116337, S0931, Q27134618, B0005-464792, 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one #, Jaceosidin4',5,7-Trihydroxy-3',6-dimethoxyflavone, CHEBI:66103, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 105.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavones
Deep Smiles COcccccc6O))))ccc=O)cco6)cccc6O))OC)))O
Heavy Atom Count 24.0
Classyfire Class Flavonoids
Description Jaceosidin, also known as 4',5,7-trihydroxy-3',6-dimethoxyflavone, is a member of the class of compounds known as 6-o-methylated flavonoids. 6-o-methylated flavonoids are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone. Thus, jaceosidin is considered to be a flavonoid lipid molecule. Jaceosidin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Jaceosidin can be found in lemon verbena, which makes jaceosidin a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass O-methylated flavonoids
Isotope Atom Count 0.0
Molecular Complexity 505.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P29477, P59538, P37059
Iupac Name 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT3971, NPT1588
Xlogp 1.7
Gsk 4 400 Rule True
Molecular Formula C17H14O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key GLAAQZFBFGEBPS-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1176470588235294
Logs -3.721
Rotatable Bond Count 3.0
Logd 2.408
Synonyms 5,7,4'-Trihydroxy-6,3'-dimethoxyflavone, jaceosidin, jaceosidin(6-methoxyluteolin 3'-methyl ester), jaceosidine
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Jaceosidin
Prediction Hob Swissadme 0.0
Exact Mass 330.074
Formal Charge 0.0
Monoisotopic Mass 330.074
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 330.29
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 -3.3297437333333333
Inchi InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3
Smiles COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids

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