IMPPAT Phytochemical information: 
2,4,5-Trimethoxybenzaldehyde
2,4,5-Trimethoxybenzaldehyde
Summary

SMILES: COc1cc(C=O)c(cc1OC)OC
InChI: InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
InChIKey: IAJBQAYHSQIQRE-UHFFFAOYSA-N
DeepSMILES: COcccC=O))ccc6OC))))OC
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cOC; cC=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzoyl derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
2,4,5-trimethoxybenzaldehyde, asarylaldehyde, asaronaldehyde, asaraldehyde, 2,4,5-trimethoxy benzaldehyde, 2,4,5-tri-me ether-2,4,5-trihydroxybenzaldehyde, 2,4,5-trimethoxγ-benzaldehyde
External chemical identifiers:
CID:CID_20525; ChEMBL:CHEMBL1164301; ChEBI:CHEBI:113543; ZINC:ZINC000000336939; FDASRS:NDU8J2Q00D; SureChEMBL:SCHEMBL333451; MolPort-000-871-193
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,4,5-Trimethoxybenzaldehyde
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 196.2
Log P RDKit 1.52
Topological polar surface area (Å2) RDKit 44.76
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.3
Number of rotatable bonds RDKit 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
2,4,5-Trimethoxybenzaldehyde
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.684782
2,4,5-Trimethoxybenzaldehyde
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.16
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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
2,4,5-Trimethoxybenzaldehyde
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_001206ENSG00000042088TDP155775NPASS
TAR_EXP_000773ENSG00000169083AR367NPASS
TAR_EXP_001895ENSG00000257743MGAM293432ChEMBL
TAR_EXP_001851ENSG00000282607MGAM8972ChEMBL
TAR_EXP_001170ENSG00000112033PPARD5467NPASS
TAR_EXP_001728ENSG00000176208ATAD579915NPASS
TAR_EXP_001631ENSG00000165409TSHR7253NPASS
TAR_EXP_001609ENSG00000151090THRB7068NPASS
TAR_EXP_001497ENSG00000090402SI6476ChEMBL
TAR_EXP_000968ENSG00000109320NFKB14790NPASS
TAR_EXP_000881ENSG00000087085ACHE43ChEMBL
TAR_EXP_000786ENSG00000177606JUN3725NPASS
TAR_EXP_000819ENSG00000235268KDM4E390245NPASS
TAR_EXP_000616ENSG00000111700SLCO1B328234ChEMBL, NPASS
TAR_EXP_000614ENSG00000087460GNAS2778NPASS
TAR_EXP_000519ENSG00000171298GAA2548ChEMBL
TAR_EXP_000411ENSG00000165092ALDH1A1216NPASS
TAR_EXP_000119ENSG00000101751POLI11201NPASS
TAR_EXP_000061ENSG00000134538SLCO1B110599ChEMBL, NPASS
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_000720ENSG00000106211HSPB13315NPASS