Detailed information for compound 335106

Basic information

Technical information
  • TDR Targets ID: 335106
  • Name: methyl (2S,4aR,6aR,7R,9S,10aR,10bS)-9-acetylo xy-2-furan-3-yl-6a,10b-dimethyl-10-oxo-1,2,4, 4a,5,6,7,8,9,10a-decahydrobenzo[f]isochromene -7-carboxylate
  • MW: 418.48 | Formula: C23H30O7
  • H donors: 0 H acceptors: 3 LogP: 2.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)C[C@H](OC1)c1cocc1
  • InChi: 1S/C23H30O7/c1-13(24)30-17-9-16(21(26)27-4)22(2)7-5-15-12-29-18(14-6-8-28-11-14)10-23(15,3)20(22)19(17)25/h6,8,11,15-18,20H,5,7,9-10,12H2,1-4H3/t15-,16-,17-,18-,20-,22-,23-/m0/s1
  • InChiKey: OSTFRKZGMLPFHB-DNMBFCBBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl (2S,4aR,6aR,7R,9S,10aR,10bS)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-10-oxo-1,2,4,4a,5,6,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate
  • (2S,4aR,6aR,7R,9S,10aR,10bS)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-10-oxo-1,2,4,4a,5,6,7,8,9,10a-decahydrobenzo[f][2]benzopyran-7-carboxylic acid methyl ester
  • (2S,4aR,6aR,7R,9S,10aR,10bS)-9-acetoxy-2-(3-furyl)-10-keto-6a,10b-dimethyl-1,2,4,4a,5,6,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylic acid methyl ester
  • (2S,4aR,6aR,7R,9S,10aR,10bS)-9-acetoxy-2-(3-furyl)-6a,10b-dimethyl-10-oxo-1,2,4,4a,5,6,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Kappa opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Kappa opioid receptor   380 aa 352 aa 19.3 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 319 aa 21.9 %
Onchocerca volvulus Kappa opioid receptor   380 aa 313 aa 20.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Kappa opioid receptor   380 aa 359 aa 25.3 %
Schistosoma mansoni rhodopsin-like orphan GPCR Kappa opioid receptor   380 aa 363 aa 22.9 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Kappa opioid receptor   380 aa 347 aa 22.5 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
Onchocerca volvulus Kappa opioid receptor   380 aa 313 aa 26.8 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Kappa opioid receptor   380 aa 310 aa 20.0 %
Onchocerca volvulus Mitogen-activated protein kinase kinase kinase 8 homolog Kappa opioid receptor   380 aa 384 aa 20.3 %
Brugia malayi GnHR receptor homolog Kappa opioid receptor   380 aa 345 aa 20.0 %
Onchocerca volvulus Programmed cell death protein 5 homolog Kappa opioid receptor   380 aa 353 aa 23.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Kappa opioid receptor   380 aa 335 aa 23.6 %
Onchocerca volvulus Kappa opioid receptor   380 aa 344 aa 24.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Kappa opioid receptor   380 aa 337 aa 25.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Kappa opioid receptor   380 aa 408 aa 23.5 %
Echinococcus granulosus orexin receptor type 2 Kappa opioid receptor   380 aa 381 aa 23.1 %
Echinococcus multilocularis neuropeptide receptor Kappa opioid receptor   380 aa 315 aa 26.3 %
Onchocerca volvulus Phosphoinositide 3-kinase adapter subunit homolog Kappa opioid receptor   380 aa 332 aa 23.5 %
Onchocerca volvulus Kappa opioid receptor   380 aa 310 aa 25.5 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 332 aa 20.5 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Kappa opioid receptor   380 aa 387 aa 25.1 %
Echinococcus multilocularis allatostatin A receptor Kappa opioid receptor   380 aa 319 aa 27.6 %
Echinococcus multilocularis orexin receptor type 2 Kappa opioid receptor   380 aa 381 aa 22.6 %
Echinococcus granulosus neuropeptide receptor Kappa opioid receptor   380 aa 315 aa 26.0 %
Schistosoma japonicum Rhodopsin, putative Kappa opioid receptor   380 aa 352 aa 22.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Kappa opioid receptor   380 aa 313 aa 26.8 %
Onchocerca volvulus Phospholipase d-related homolog Kappa opioid receptor   380 aa 309 aa 19.4 %
Echinococcus granulosus allatostatin A receptor Kappa opioid receptor   380 aa 320 aa 28.1 %
Onchocerca volvulus Kappa opioid receptor   380 aa 403 aa 26.3 %
Brugia malayi ORL1-like opioid receptor Kappa opioid receptor   380 aa 335 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ubiquitin ligase sina (ec 6.3.2.-) (seven in absentia homolog)(smsina) 0.1494 0.5 0.5
Echinococcus granulosus e3 ubiquitin protein ligase siah1 0.1494 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1494 0.5 0.5
Echinococcus multilocularis e3 ubiquitin protein ligase siah1 0.1494 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 223 nM Effective concentration of compound against intracellular calcium mobilization in rat ChEMBL. 15658846
Emax (functional) = 103 % Emax value of the compound was determined against intracellular calcium mobilization in rat ChEMBL. 15658846
Ki (binding) = 6 nM Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells ChEMBL. 15658846
Ki (binding) = 6 nM Inhibition of [3H]-U-69,593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells ChEMBL. 15658846

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.

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