IMPPAT Phytochemical information: 
Corchioside A
Corchioside A
Summary

SMILES: Cc1cc(cc(c1)O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI: InChI=1S/C18H26O11/c1-7-2-8(19)4-9(3-7)28-18-16(25)14(23)13(22)11(29-18)6-27-17-15(24)12(21)10(20)5-26-17/h2-4,10-25H,5-6H2,1H3/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1
InChIKey: UOVCYPNTMQKFJE-NWQIESHVSA-N
DeepSMILES: Ccccccc6)O)))O[C@@H]O[C@H]CO[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1
Scaffold Graph/Node level: C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1
Scaffold Graph level: C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1
Functional groups: cO; cO[C@@H](C)OC; CO[C@@H](C)OC; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Polyketides
Synonymous chemical names:
phenolic glycoside-corchiolside a, corchioside a, corchioside a (orcinol-3β-d-xylopyranosyl (1→6)-β-d-glucopyranoside)
External chemical identifiers:
CID:CID_14309741; ZINC:ZINC000238770893
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Corchioside A
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 418.4
Log P RDKit -2.66
Topological polar surface area (Å2) RDKit 178.53
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 7
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 29
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 9
Stereochemical complexity RDKit 0.5
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.67
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 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 3
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 3
Corchioside A
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
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 0.265379
Corchioside A
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -10.49
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 No