IMPPAT Phytochemical information: 
Tricin 7-(2''-rhamnosyl)-alpha-galacturonide
Tricin 7-(2''-rhamnosyl)-alpha-galacturonide
Summary

SMILES: COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI: InChI=1S/C29H32O17/c1-9-19(32)21(34)24(37)28(42-9)46-26-23(36)22(35)25(27(38)39)45-29(26)43-11-6-12(30)18-13(31)8-14(44-15(18)7-11)10-4-16(40-2)20(33)17(5-10)41-3/h4-9,19,21-26,28-30,32-37H,1-3H3,(H,38,39)/t9-,19-,21+,22+,23-,24+,25-,26+,28-,29-/m0/s1
InChIKey: CFWKEIXHBVWGIW-SNCHYJEASA-N
DeepSMILES: COcccccc6O))OC))))ccc=O)cco6)cccc6O)))O[C@H]O[C@H]C=O)O))[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O
Scaffold Graph/Node/Bond level: O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12
Scaffold Graph/Node level: OC1CC(C2CCCCC2)OC2CC(OC3OCCCC3OC3CCCCO3)CCC12
Scaffold Graph level: CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3CC3CCCCC3)CCC12
Functional groups: cOC; cO; c=O; coc; cO[C@H](C)OC; CC(=O)O; CO[C@@H](C)OC; 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: Flavones
Synonymous chemical names:
"tricin-7-(2""-rhamnosyl)-alpha-galacturonide, tricin-7-(2''-rhamnosyl)-α-galacturonide"
External chemical identifiers:
CID:CID_5491778
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Tricin 7-(2''-rhamnosyl)-alpha-galacturonide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 652.56
Log P RDKit -0.99
Topological polar surface area (Å2) RDKit 264.5
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 46
Number of heteroatoms RDKit 17
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
Tricin 7-(2''-rhamnosyl)-alpha-galacturonide
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 4
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 0.145156
Tricin 7-(2''-rhamnosyl)-alpha-galacturonide
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -9.63
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