IMPPAT Phytochemical information: 
Kaempferol 3-rhamnoside-4'-xyloside
Kaempferol 3-rhamnoside-4'-xyloside
Summary

SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)c1ccc(cc1)O[C@@H]1OC[C@H](C(C1O)O)O
InChI: InChI=1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)40-24-19(32)16-13(28)6-11(27)7-15(16)39-23(24)10-2-4-12(5-3-10)38-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3/t9?,14-,17+,18?,20?,21?,22+,25+,26+/m1/s1
InChIKey: JNCDGNJMRRVEGE-CVVLJODASA-N
DeepSMILES: OcccO)ccc6)occc6=O))O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))cccccc6))O[C@@H]OC[C@H]CC6O))O))O
Scaffold Graph/Node/Bond level: O=c1c(OC2CCCCO2)c(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12
Scaffold Graph/Node level: OC1C2CCCCC2OC(C2CCC(OC3CCCCO3)CC2)C1OC1CCCCO1
Scaffold Graph level: CC1C2CCCCC2CC(C2CCC(CC3CCCCC3)CC2)C1CC1CCCCC1
Functional groups: cO; cO[C@@H](C)OC; CO; coc; c=O
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-rhamnoside-4-xyloside, kaempferol-3-rhamnoside-4'-xyloside
External chemical identifiers:
CID:CID_44258939
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Kaempferol 3-rhamnoside-4'-xyloside
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 564.5
Log P RDKit -1.1
Topological polar surface area (Å2) RDKit 228.97
Number of hydrogen bond acceptors RDKit 14
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 26
Number of heavy atoms RDKit 40
Number of heteroatoms RDKit 14
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.35
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.42
Number of rotatable bonds RDKit 5
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-rhamnoside-4'-xyloside
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 3
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.183898
Kaempferol 3-rhamnoside-4'-xyloside
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 -10.11
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