IMPPAT Phytochemical information: 
Oleoresin tumeric
Oleoresin tumeric
Summary

SMILES: O=C(CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O.COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(cc2)O)ccc1O
InChI: InChI=1S/C21H20O6.C20H18O5.C19H16O4/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2;1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14;20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h3-12,24-25H,13H2,1-2H3;2-12,21,24H,13H2,1H3;1-12,20-21H,13H2/b7-3+,8-4+;9-4+,10-5+;11-5+,12-6+
InChIKey: IYXGMLAORQQRHW-LITQUBMNSA-N
DeepSMILES: O=CCC=O)/C=C/cccccc6))O)))))))))/C=C/cccccc6))O.COccc/C=C/C=O)CC=O)/C=C/cccccc6)OC)))O))))))))))))ccc6O.COccc/C=C/C=O)CC=O)/C=C/cccccc6))O))))))))))))ccc6O
Functional groups: c/C=C/C(C)=O; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Diarylheptanoids
ClassyFire Subclass: Linear diarylheptanoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Diarylheptanoids
NP Classifier Class: Linear diarylheptanoids
Synonymous chemical names:
oleoresin
External chemical identifiers:
CID:CID_11979920
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Oleoresin tumeric
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 1015.08
Log P RDKit 10.08
Topological polar surface area (Å2) RDKit 251.49
Number of hydrogen bond acceptors RDKit 15
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 60
Number of heavy atoms RDKit 75
Number of heteroatoms RDKit 15
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 54
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.1
Number of rotatable bonds RDKit 21
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 6
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 6
Total number of rings RDKit 6
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 6
Oleoresin tumeric
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 4
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.0289768
Oleoresin tumeric
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Insoluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.61
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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