IMPPAT Phytochemical information: 
Trehalose
Trehalose
Summary

SMILES: OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
InChIKey: HDTRYLNUVZCQOY-LIZSDCNHSA-N
DeepSMILES: OC[C@H]O[C@H]O[C@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1CCC(OC2CCCCO2)OC1
Scaffold Graph/Node level: C1CCC(OC2CCCCO2)OC1
Scaffold Graph level: C1CCC(CC2CCCCC2)CC1
Functional groups: CO; CO[C@@H](C)O[C@H](C)OC
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:
trehalose, α, α-trihalose
External chemical identifiers:
CID:7427; ChEMBL:CHEMBL1236395; ChEBI:16551; ZINC:ZINC000004095531; FDASRS:B8WCK70T7I; SureChEMBL:SCHEMBL8739; MolPort-003-910-352
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Trehalose
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit
Trehalose
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 Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.24
Trehalose
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
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 -11.36
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
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
Trehalose
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000216117HMOX1800
ENSP00000230323TFEB864
ENSP00000231751LTF787
ENSP00000241014MAPK8IP1795
ENSP00000264029TREH992
ENSP00000270142SOD1819
ENSP00000281938HSPB8786
ENSP00000296271RHO812
ENSP00000304697UBB800
ENSP00000319974BBX800
ENSP00000330572MAPK8IP2735
ENSP00000342300NELFCD800
ENSP00000348632RBCK1795
ENSP00000356022SOD2716
ENSP00000361777SET800
ENSP00000363089TLR4822
ENSP00000385834TF787
ENSP00000387230UPP2831
ENSP00000410833GBE1733
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.