IMPPAT Phytochemical information: 
Alboside B
Alboside B
Summary

SMILES: OC[C@H]1O[C@@H](OC2OC=C(C3C2C(C)(O)OCC3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C17H26O11/c1-17(23)10-7(3-4-26-17)8(14(22)24-2)6-25-15(10)28-16-13(21)12(20)11(19)9(5-18)27-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7?,9-,10?,11-,12+,13-,15?,16+,17?/m1/s1
InChIKey: WHAPPFLYHSDHAN-UDGLQPROSA-N
DeepSMILES: OC[C@H]O[C@@H]OCOC=CCC6CC)O)OCC6))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=CC2CCOCC2C(OC2CCCCO2)O1
Scaffold Graph/Node level: C1CCC(OC2OCCC3CCOCC32)OC1
Scaffold Graph level: C1CCC(CC2CCCC3CCCCC32)CC1
Functional groups: CO; COC(=O)C1=COC(O[C@@H](C)OC)CC1; COC(C)(O)C
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: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Iridoids monoterpenoids
Synonymous chemical names:
alboside b
External chemical identifiers:
CID:CID_15726446
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Alboside B
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 406.38
Log P RDKit -2.42
Topological polar surface area (Å2) RDKit 164.37
Number of hydrogen bond acceptors RDKit 11
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 28
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 0.53
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.82
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 3
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
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
Alboside B
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
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 0.315497
Alboside B
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
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 -10.23
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