IMPPAT Phytochemical information: 
Kaempferol
Kaempferol
Summary

SMILES: Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N
DeepSMILES: Occcccc6))cocccO)ccc6c=O)c%10O))))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2ccccc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CCCCC12
Functional groups: cO; coc; c=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
Synonymous chemical names:
Kaempferol, kampferol, populnetin, 3,4',5,7-tetrahydroxyflavone, Flavone,3,4',5,7-tetrahydroxy, kaempferol, 3,4’,5,7-tetrahydroxyflavone, nimbocetin, campherol, kempferol, kaemferol, kamepferol
External chemical identifiers:
CID:CID_5280863; ChEMBL:CHEMBL150; ChEBI:CHEBI:28499; ZINC:ZINC000003869768; FDASRS:731P2LE49E; SureChEMBL:SCHEMBL18817; MolPort-001-741-568
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Kaempferol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 286.24
Log P RDKit 2.28
Topological polar surface area (Å2) RDKit 111.13
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 15
Number of heavy atoms RDKit 21
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Kaempferol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.55
Kaempferol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.70
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No
Kaempferol
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000264657STAT3814
ENSP00000274278UGT3A1906
ENSP00000270202AKT1856
ENSP00000269305TP53738
ENSP00000268035IGF1R815
ENSP00000267163RB1800
ENSP00000266970CDK2800
ENSP00000265724ABCB1752
ENSP00000263025MAPK3700
ENSP00000216117HMOX1818
ENSP00000242057AHR872
ENSP00000226730IL2800
ENSP00000225831CCL2818
ENSP00000219070MMP2815
ENSP00000216797NFKBIA700
ENSP00000278616ATM700
ENSP00000215832MAPK1700
ENSP00000206249ESR1736
ENSP00000251535ALOX12724
ENSP00000296585ITGA2800
ENSP00000260630CYP1B1885
ENSP00000297350TNFRSF11B800
ENSP00000356958NR1I3700
ENSP00000359424CHUK700
ENSP00000418532UGT1A3860
ENSP00000362525UGT1A7860
ENSP00000362549UGT1A8860
ENSP00000364310H2AFX700
ENSP00000354394STAT1800
ENSP00000368884RPS6KA3880
ENSP00000369050CYP1A1847
ENSP00000378699CDK1938
ENSP00000381607GSTP1700
ENSP00000382342ABCC1725
ENSP00000391826IGF2800
ENSP00000416293SLC2A1700
ENSP00000296871CSF2700
ENSP00000350941SRC800
ENSP00000360266JUN822
ENSP00000343925ESR2725
ENSP00000304845UGT1A1860
ENSP00000311032CASP3743
ENSP00000322788MMP1815
ENSP00000324648CYP2B6800
ENSP00000327251NOS2766
ENSP00000330237CASP9722
ENSP00000346768UGT1A9860
ENSP00000336528NR1I2938
ENSP00000450980DIO2700
ENSP00000337459NOS1786
ENSP00000337915CYP3A4728
ENSP00000342007CYP1A2840
ENSP00000342385PTGES800
ENSP00000343838UGT1A10860
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.