IMPPAT Phytochemical information: 
Kaempferol 3-O-(6''-O-acetyl)glucoside-7-O-rhamnoside
Kaempferol 3-O-(6''-O-acetyl)glucoside-7-O-rhamnoside
Summary

SMILES: CC(=O)OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)OC2OC(C)C(C(C2O)O)O)c2ccc(cc2)O)C(C(C1O)O)O
InChI: InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3
InChIKey: GMYLPJSOUAYAGD-UHFFFAOYSA-N
DeepSMILES: CC=O)OCCOCOccoccc6=O))cO)ccc6)OCOCC)CCC6O))O))O))))))))))))cccccc6))O))))))))CCC6O))O))O
Scaffold Graph/Node/Bond level: O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12
Scaffold Graph/Node level: OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1
Scaffold Graph level: CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1
Functional groups: COC(C)=O; cOC(C)OC; coc; c=O; cO; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
Synonymous chemical names:
kaempferol 3-o-(6''-o-acetyl)glucoside-7-o-rhamnoside
External chemical identifiers:
CID:CID_14353454
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Kaempferol 3-O-(6''-O-acetyl)glucoside-7-O-rhamnoside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 636.56
Log P RDKit -1.17
Topological polar surface area (Å2) RDKit 255.27
Number of hydrogen bond acceptors RDKit 16
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 29
Number of heavy atoms RDKit 45
Number of heteroatoms RDKit 16
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 10
Stereochemical complexity RDKit 0.34
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 16
Number of sp3 hybridized carbon atoms RDKit 13
Shape complexity RDKit 0.45
Number of rotatable bonds RDKit 8
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Kaempferol 3-O-(6''-O-acetyl)glucoside-7-O-rhamnoside
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 4
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.14
Kaempferol 3-O-(6''-O-acetyl)glucoside-7-O-rhamnoside
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -10.59
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes