IMPPAT Phytochemical information: 
Iridin
Iridin
Summary

SMILES: OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(O)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1
InChIKey: LNQCUTNLHUQZLR-OZJWLQQPSA-N
DeepSMILES: OC[C@H]O[C@@H]Occcoccc=O)c6cc%10OC)))O))))cccO)ccc6)OC)))OC)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12
Scaffold Graph/Node level: OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21
Scaffold Graph level: CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21
Functional groups: CO; cO[C@@H](C)OC; coc; c=O; cOC; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Isoflavonoids
ClassyFire Subclass: Isoflavonoid O-glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Isoflavones
Synonymous chemical names:
irigenin-7-o-glucoside, Iridin, iridin
External chemical identifiers:
CID:CID_5281777; ChEMBL:CHEMBL487014; ChEBI:CHEBI:5963; ZINC:ZINC000003978463; FDASRS:6NTS007OHQ; SureChEMBL:SCHEMBL243567; MolPort-003-665-855
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Iridin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 522.46
Log P RDKit 0.08
Topological polar surface area (Å2) RDKit 197.74
Number of hydrogen bond acceptors RDKit 13
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 24
Number of heavy atoms RDKit 37
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 5
Stereochemical complexity RDKit 0.21
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 15
Number of sp3 hybridized carbon atoms RDKit 9
Shape complexity RDKit 0.38
Number of rotatable bonds RDKit 7
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 4
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 4
Iridin
Drug-likeness
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 1
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 0.244021
Iridin
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 -8.93
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 Yes
P-glycoprotein substrate SwissADME Yes
Iridin
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000616ENSG00000111700SLCO1B328234ChEMBL, NPASS
TAR_EXP_001128ENSG00000067225PKM5315ChEMBL
TAR_EXP_000061ENSG00000134538SLCO1B110599ChEMBL, NPASS