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Rhamnocitrin

PubChem CID: 5320946

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Compound Synonyms Rhamnocitrin, 569-92-6, 7-Methylkaempferol, 3,4',5-Trihydroxy-7-methoxyflavone, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one, 4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-, CHEBI:80897, BZ59ZB4HBU, 3,5,4''-TRIHYDROXY-7-METHOXYFLAVONE, 3,5,4'-trihydroxy-7-methoxyflavone, 7-o-methylkaempferol, Flavone, 3,4',5-trihydroxy-7-methoxy-, KAEMPFEROL 7-METHYL ETHER, DTXSID50942365, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one, KAEMPFEROL-7-O-METHYL ETHER, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one, kaempferol-7-methyl ether, Rhamnocitrin (Standard), UNII-BZ59ZB4HBU, CHEMBL442289, SCHEMBL1759429, HY-N1353R, DTXCID201370771, HY-N1353, BDBM50479043, LMPK12112589, AKOS015896728, AS-76554, DA-77437, FT137927, CS-0016761, C17059, C75671, Q27151395, B0005-458078, 3,5-Dihydroxy-2-(4-hydroxy-phenyl)-7-methoxy-chromen-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-chromen-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class Flavonols
Deep Smiles COcccO)ccc6)occc6=O))O))cccccc6))O
Heavy Atom Count 22.0
Classyfire Class Flavonoids
Description Rhamnocitrin, also known as 3,4',5-trihydroxy-7-methoxyflavone or 7-methylkaempferol, is a member of the class of compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, rhamnocitrin is considered to be a flavonoid lipid molecule. Rhamnocitrin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rhamnocitrin can be found in cloves and lemon balm, which makes rhamnocitrin a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass Flavones
Isotope Atom Count 0.0
Molecular Complexity 465.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id B4URF0, P03468, P21397
Iupac Name 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT261
Xlogp 2.2
Gsk 4 400 Rule True
Molecular Formula C16H12O6
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key MQSZRBPYXNEFHF-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0625
Logs -3.663
Rotatable Bond Count 2.0
Logd 2.545
Synonyms 3',4',5-trihydroxy-7-methoxy-flavone, 3,4',5-trihydroxy-3',7-dimethoxy-flavanone, 3’, 4’, 5’-trihydroxy-7-methoxyflavon, rhamnocitrin
Esol Class Soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Rhamnocitrin
Prediction Hob Swissadme 0.0
Exact Mass 300.063
Formal Charge 0.0
Monoisotopic Mass 300.063
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 300.26
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 -3.5379310181818178
Inchi InChI=1S/C16H12O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3
Smiles COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)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