Detailed information for compound 210750

Basic information

Technical information
  • TDR Targets ID: 210750
  • Name: 1,2,3-trimethoxy-5-[(E)-prop-1-enyl]benzene
  • MW: 208.254 | Formula: C12H16O3
  • H donors: 0 H acceptors: 0 LogP: 2.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C/c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+
  • InChiKey: RRXOQHQFJOQLQR-AATRIKPKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • isoelemicin
  • 1,2,3-trimethoxy-5-prop-1-enylbenzene
  • 1,2,3-trimethoxy-5-prop-1-enyl-benzene
  • 487-12-7
  • 5273-85-8
  • 1,2,3-Trimethoxy-5-[(1E)-1-propenyl]benzene
  • (Z)-1,2,3-Trimethoxy-5-propenylbenzene
  • Benzene, 1,2,3-trimethoxy-5-propenyl-, (Z)-
  • NSC16705
  • Benzene, 1,2,3-trimethoxy-5-(1-propenyl)-
  • NSC 16705
  • trans-Isoelemicine
  • AI3-36724
  • Benzene, 1,2,3-trimethoxy-5-(1-propenyl)-, (E)-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0083 0 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0083 0 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0227 0.7295 0.8549
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0083 0 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0083 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0083 0 0.5
Entamoeba histolytica aminopeptidase, putative 0.0083 0 0.5
Onchocerca volvulus 0.0281 1 1
Echinococcus granulosus aminopeptidase N 0.0281 1 1
Loa Loa (eye worm) hypothetical protein 0.0198 0.5828 0.683
Loa Loa (eye worm) hypothetical protein 0.0252 0.8533 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0083 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0083 0 0.5
Echinococcus multilocularis aminopeptidase N 0.0281 1 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0083 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0083 0 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0083 0 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0083 0 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0083 0 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0083 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 1.74 % Genotoxicity against mouse L929 cells assessed as number of micronuclei at 100 ug/ml ChEMBL. 18487049
Atherogenic index (functional) = 1.06 Atherogenic index is expressed as (total cholesterol-LDL/HDL) ChEMBL. 11020281
HDL cholesterol (functional) = 45.3 mg kg-1 HDL (high density lipoproteins) cholesterol level in Wistar male rats at a dose of 80 mg/kg ChEMBL. 11020281
LDL cholesterol (functional) = 19.8 mg kg-1 LDL (low density lipoproteins) cholesterol level in Wistar male rats at a dose of 80 mg/kg ChEMBL. 11020281
No. of killed or paralyzed (functional) = 17 Effect on acute pulmonary thromboembolism in mice at 100 mg/kg expressed as no. of killed or paralyzed to no. of tested observed after 10 min ChEMBL. 11020281
Protected (functional) = 19 % Effect on acute pulmonary thromboembolism in mice at 100 mg/kg ChEMBL. 11020281
Protected (functional) = 19 % Effect on acute pulmonary thromboembolism in mice at 100 mg/kg ChEMBL. 11020281
Ratio (functional) = 0.44 Ratio of LDL cholesterol level to HDL cholesterol level ChEMBL. 11020281
Total cholesterol (functional) = 93.4 mg kg-1 Total cholesterol level in Wistar male rats administered at a dose of 80 mg/kg ChEMBL. 11020281
Triglyceride level (functional) = 135.7 Triglyceride level in Wistar male rats administered at a dose of 80 mg/kg ChEMBL. 11020281

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.