Detailed information for compound 1105484

Basic information

Technical information
  • TDR Targets ID: 1105484
  • Name: (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-9-(hydroxy methyl)-2,2,4a,6b,9,12a-hexamethyl-10-oxo-3,4 ,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-pi cene-6a-carboxylic acid
  • MW: 470.684 | Formula: C30H46O4
  • H donors: 2 H acceptors: 4 LogP: 6.7 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C
  • InChi: 1S/C30H46O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-22,31H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,26+,27-,28-,29+,30+/m0/s1
  • InChiKey: OACHIIJBVSXTEJ-VRKDNAIFSA-N  

Network

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Synonyms

  • (4aR,6aR,6aR,6bR,8aR,9R,12aR,14bR)-10-keto-2,2,4a,6b,9,12a-hexamethyl-9-methylol-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid

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
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0046 0.0886 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0579 0.1006
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0156 0.576 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0156 0.576 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0074 0.2128 0.1643
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0156 0.576 1
Echinococcus granulosus glutamate receptor NMDA 0.0085 0.2614 0.4538
Mycobacterium ulcerans thymidylate synthase 0.0156 0.576 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0579 0.0351
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0156 0.576 0.55
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0046 0.0886 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0085 0.2614 0.4538
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0044 0.0802 0.1391
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0064 0.1687 0.2929
Brugia malayi hypothetical protein 0.0074 0.2128 0.3235
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0044 0.0802 0.1391
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0579 0.0351
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0044 0.0802 0.1391
Brugia malayi beta-lactamase 0.0039 0.0579 0.0351
Loa Loa (eye worm) hypothetical protein 0.0039 0.0579 0.0351
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0044 0.0802 0.1391
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0156 0.576 1
Echinococcus granulosus nmda type glutamate receptor 0.0094 0.3025 0.5251
Brugia malayi thymidylate synthase 0.0156 0.576 1
Onchocerca volvulus 0.0156 0.576 1
Loa Loa (eye worm) thymidylate synthase 0.0156 0.576 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0156 0.576 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0579 0.0351
Echinococcus granulosus thymidylate synthase 0.0156 0.576 1
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.2128 1
Echinococcus granulosus nmda type glutamate receptor 0.0149 0.547 0.9496
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0035 0.0391 0.0678
Brugia malayi beta-lactamase family protein 0.0039 0.0579 0.0351
Echinococcus multilocularis nmda type glutamate receptor 0.0094 0.3025 0.5251
Loa Loa (eye worm) hypothetical protein 0.0039 0.0579 0.0351
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0156 0.576 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0579 0.1006
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0074 0.2128 0.2988
Echinococcus granulosus glutamate NMDA receptor subunit 0.0035 0.0391 0.0678
Echinococcus multilocularis nmda type glutamate receptor 0.0149 0.547 0.9496
Echinococcus granulosus glutamate receptor 2 0.0044 0.0802 0.1391
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0044 0.0802 0.1391
Loa Loa (eye worm) hypothetical protein 0.0039 0.0579 0.0351
Schistosoma mansoni glutamate receptor NMDA 0.0129 0.4584 0.781
Loa Loa (eye worm) hypothetical protein 0.0039 0.0579 0.0351
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0579 0.0351
Chlamydia trachomatis glutamine binding protein 0.0046 0.0886 0.5
Loa Loa (eye worm) beta-lactamase 0.0039 0.0579 0.0351
Brugia malayi beta-lactamase family protein 0.0039 0.0579 0.0351
Echinococcus multilocularis glutamate receptor 2 0.0035 0.0391 0.0678
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0044 0.0802 0.1391
Echinococcus multilocularis glutamate receptor 2 0.0044 0.0802 0.1391
Echinococcus multilocularis thymidylate synthase 0.0156 0.576 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0579 0.0351
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0046 0.0886 0.0325
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0044 0.0802 0.1391
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0046 0.0886 0.0591
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0044 0.0802 0.1391
Loa Loa (eye worm) hypothetical protein 0.0039 0.0579 0.0351
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0156 0.576 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0046 0.0886 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0156 0.576 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 39.17 uM Cytotoxic activity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 19618898

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

No literature references available for this target.

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