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Isokaempferide

PubChem CID: 5280862

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Compound Synonyms Isokaempferide, 1592-70-7, 3-Methoxyapigenin, 4-Vinylbenzylchloride, 3-Methylkaempferol, Kaempferol 3-methyl ether, 3-O-Methylkaempferol, kaempferol-3-O-methyl ether, 5,7,4'-trihydroxy-3-methoxyflavone, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one, CHEBI:1579, CHEMBL165064, 4H-1-BENZOPYRAN-4-ONE, 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-METHOXY-, 3-Methylkempferol, MLS000877008, 3-MK, MEGxp0_000171, SCHEMBL1628023, SCHEMBL4637442, ACon1_001687, cid_5280862, DTXSID90166609, HMS2271C11, HY-N3476, BDBM50240899, LMPK12112688, AKOS032949069, FS-8068, DA-74561, Isokaempferide, >=90% (LC/MS-ELSD), SMR000440661, XI179939, CS-0024337, NS00097254, C05902, SR-01000780605, SR-01000780605-2, BRD-K52080570-001-01-2, Q27105473, 5,7-Dihydroxy-2-(4-hydroxy-phenyl)-3-methoxy-chromen-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-chromen-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-chromen-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-4H-1-benzopyran-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 COccoccc6=O))cO)ccc6)O)))))))cccccc6))O
Heavy Atom Count 22.0
Classyfire Class Flavonoids
Description 3-o-methylkaempferol, also known as 5,7,4'-trihydroxy-3-methoxyflavone or isokaempferide, is a member of the class of compounds known as 3-o-methylated flavonoids. 3-o-methylated flavonoids are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, 3-o-methylkaempferol is considered to be a flavonoid lipid molecule. 3-o-methylkaempferol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3-o-methylkaempferol can be found in common bean and coriander, which makes 3-o-methylkaempferol 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 465.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P10635, P08684, P46063, B2RXH2, P27695, Q07817, Q9F4F7, Q07820, P06746, O75164, Q96KQ7, Q9UIF8, Q96QE3, P83916, P39748, Q9UNA4, Q9Y253, Q63470, Q9UBT6, P07378, Q14191, Q16236, Q9NUW8, Q4GZG4, n.a., E9BF75, P80457, P9WNZ1, I6X8D2, A4I591, P9WPC3, Q4DA54, Q8IDJ8, P9WFT3
Iupac Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
Prediction Hob 1.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT110, NPT109, NPT47, NPT48, NPT49, NPT57, NPT59
Xlogp 2.2
Superclass Phenylpropanoids and polyketides
Subclass O-methylated flavonoids
Gsk 4 400 Rule True
Molecular Formula C16H12O6
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key VJJZJBUCDWKPLC-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0625
Logs -3.577
Rotatable Bond Count 2.0
Logd 2.636
Synonyms Kaempferol 3-O-methyl-ether, 5,7,4'-Trihydroxy-3-methoxyflavone, Isokaempferide, Kaempferol-3-O-methyl ether, 3-O-Methylkaempferol, 3-o-methylkaempferol, isokaempferide, kaempferol-3-o-methylether
Esol Class Soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Isokaempferide
Kingdom Organic compounds
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
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.5379310181818178
Inchi InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3
Smiles COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 3-O-methylated flavonoids
Np Classifier Superclass Flavonoids