IMPPAT Phytochemical information: 
Aldotriouronic-acid
Aldotriouronic-acid
Summary

SMILES: CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@@H]1COC([C@@H]([C@H]1O)O)O)C(=O)O
InChI: InChI=1S/C17H28O15/c1-27-11-8(21)10(23)16(32-13(11)14(24)25)31-12-6(19)4(18)2-29-17(12)30-5-3-28-15(26)9(22)7(5)20/h4-13,15-23,26H,2-3H2,1H3,(H,24,25)/t4-,5-,6+,7+,8-,9-,10-,11+,12-,13+,15?,16+,17+/m1/s1
InChIKey: XZGRJCXNJVJWKJ-QPLJXEPGSA-N
DeepSMILES: CO[C@@H][C@H]O[C@@H][C@@H][C@H]6O))O))O[C@H][C@@H]OC[C@H][C@@H]6O))O))))O[C@@H]COC[C@@H][C@H]6O))O))O)))))))))))C=O)O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCOC2OC2CCCOC2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCOC2OC2CCCOC2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2CC2CCCCC2)CC1
Functional groups: COC; CO[C@H](C)OC; CO; CO[C@@H](OC)C; COC(O)C; CC(=O)O
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: Carbohydrates
NP Classifier Superclass: Saccharides
NP Classifier Class: Disaccharides
Synonymous chemical names:
aldotriouronic-acid
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Aldotriouronic-acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 472.4
Log P RDKit -5.55
Topological polar surface area (Å2) RDKit 234.29
Number of hydrogen bond acceptors RDKit 14
Number of hydrogen bond donors RDKit 8
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 15
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 13
Stereochemical complexity RDKit 0.76
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 16
Shape complexity RDKit 0.94
Number of rotatable bonds RDKit 6
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 3
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 3
Aldotriouronic-acid
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 RDKit Failed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.18
Aldotriouronic-acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -13.02
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