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Thymonin

PubChem CID: 442662

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Compound Synonyms Thymonin, 76844-67-2, Mucroflavone B, Majoranin, 5,6,4'-trihydroxy-7,8,3'-trimethoxyflavone, CHEBI:9582, CHEMBL478416, 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxychromen-4-one, 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one, SCHEMBL20530430, DTXSID90331895, BDA84467, BDBM50412267, LMPK12111474, Q27108437, 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one, 5,6-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one, 5,6,4'-Trihydroxy-7,8,3'-trimethoxyflavone, Majoranin, Mucroflavone B, Thymonin (flavone)
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 115.0
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)cOC))ccc6O))O))OC
Heavy Atom Count 26.0
Classyfire Class Flavonoids
Description Majoranin, also known as 5,6,4'-trihydroxy-7,8,3'-trimethoxyflavone or mucroflavone b, 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, majoranin is considered to be a flavonoid lipid molecule. Majoranin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Majoranin can be found in a number of food items such as peppermint, herbs and spices, mentha (mint), and fats and oils, which makes majoranin 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 549.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P07943
Iupac Name 5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxychromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.6
Superclass Phenylpropanoids and polyketides
Subclass O-methylated flavonoids
Gsk 4 400 Rule True
Molecular Formula C18H16O8
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key BAIRXMVFPKLWSE-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1666666666666666
Logs -3.804
Rotatable Bond Count 4.0
State Solid
Logd 2.216
Synonyms 5,6,4'-Trihydroxy-7,8,3'-trimethoxyflavone, 5,6-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one, Mucroflavone b, Thymonin, Majoranin, majoranin, majoranin (4',5,7-trihydroxy-3',6,8-trimethoxyflavone), thymonin
Esol Class Soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Thymonin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 360.085
Formal Charge 0.0
Monoisotopic Mass 360.085
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 360.3
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 -3.393056215384615
Inchi InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3
Smiles COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)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

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