Detailed information for compound 579370

Basic information

Technical information
  • TDR Targets ID: 579370
  • Name: 72067-68-6
  • MW: 5274.01 | Formula: C231H344N68O63S6
  • H donors: 67 H acceptors: 65 LogP: -19.96 Rotable bonds: 207
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CCCCN)CS)CS)Cc1c[nH]c2c1cccc2)[C@H](CC)C)CC(=O)N)Cc1[nH]cnc1)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)CN)CS)CC(C)C)CS)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N)CC(=O)N)CC(C)C)CO)CC(C)C)Cc1ccccc1)Cc1ccc(cc1)O)CO)CS)CO)Cc1[nH]cnc1)CC(=O)N)CS
  • InChi: 1S/C231H344N68O63S6/c1-15-118(11)186(222(354)254-98-178(312)261-146(80-125-91-248-134-46-24-21-43-131(125)134)203(335)286-163(109-366)215(347)288-161(107-364)212(344)265-138(49-27-30-64-233)197(329)268-140(229(361)362)50-28-31-65-234)292-209(341)152(86-174(238)308)277-217(349)167-54-35-69-295(167)181(315)100-255-191(323)148(82-127-93-243-112-257-127)269-189(321)120(13)259-196(328)137(48-26-29-63-232)264-211(343)160(106-363)287-206(338)151(85-173(237)307)274-205(337)149(83-128-94-244-113-258-128)273-202(334)145(79-124-90-247-133-45-23-20-42-130(124)133)260-176(310)96-251-194(326)157(103-301)284-220(352)170-57-38-72-298(170)227(359)165(111-368)263-179(313)97-252-195(327)158(104-302)283-219(351)169-56-37-71-297(169)226(358)155(78-123-59-61-129(305)62-60-123)280-201(333)144(77-122-40-18-17-19-41-122)271-204(336)147(81-126-92-249-135-47-25-22-44-132(126)135)272-198(330)142(75-115(5)6)278-223(355)187(119(12)16-2)291-180(314)99-253-193(325)156(102-300)281-199(331)143(76-116(7)8)279-224(356)188(121(14)304)293-208(340)150(84-172(236)306)262-177(311)95-250-190(322)136(51-32-66-245-230(239)240)266-218(350)168-55-36-70-296(168)225(357)139(52-33-67-246-231(241)242)267-216(348)166-53-34-68-294(166)182(316)101-256-192(324)153(87-183(317)318)275-210(342)159(105-303)282-207(339)154(88-184(319)320)276-213(345)162(108-365)285-200(332)141(74-114(3)4)270-214(346)164(110-367)289-221(353)171-58-39-73-299(171)228(360)185(117(9)10)290-175(309)89-235/h17-25,40-47,59-62,90-94,112-121,136-171,185-188,247-249,300-305,363-368H,15-16,26-39,48-58,63-89,95-111,232-235H2,1-14H3,(H2,236,306)(H2,237,307)(H2,238,308)(H,243,257)(H,244,258)(H,250,322)(H,251,326)(H,252,327)(H,253,325)(H,254,354)(H,255,323)(H,256,324)(H,259,328)(H,260,310)(H,261,312)(H,262,311)(H,263,313)(H,264,343)(H,265,344)(H,266,350)(H,267,348)(H,268,329)(H,269,321)(H,270,346)(H,271,336)(H,272,330)(H,273,334)(H,274,337)(H,275,342)(H,276,345)(H,277,349)(H,278,355)(H,279,356)(H,280,333)(H,281,331)(H,282,339)(H,283,351)(H,284,352)(H,285,332)(H,286,335)(H,287,338)(H,288,347)(H,289,353)(H,290,309)(H,291,314)(H,292,341)(H,293,340)(H,317,318)(H,319,320)(H,361,362)(H4,239,240,245)(H4,241,242,246)/t118-,119-,120-,121+,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,185-,186-,187-,188-/m0/s1
  • InChiKey: TUHAFVOIZUEHEB-WPGXOETGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • Anthopleurin B

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
Mycobacterium ulcerans hypothetical protein 0.0048 0.534 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.534 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0036 0.3211 0.5
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.3211 0.5
Brugia malayi AMP-binding enzyme family protein 0.0048 0.534 0.4666
Loa Loa (eye worm) hypothetical protein 0.0042 0.4357 0.4709
Schistosoma mansoni hypothetical protein 0.002 0.0518 0.0242
Loa Loa (eye worm) hypothetical protein 0.0038 0.3611 0.3902
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.3211 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.534 0.577
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.534 1
Brugia malayi Bromodomain containing protein 0.0038 0.3599 0.2673
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0851 0.0739
Schistosoma mansoni bromodomain containing protein 0.0063 0.7956 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.534 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.534 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.7332 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.3186 0.4076
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.534 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.3211 0.139
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.3186 0.4076
Brugia malayi AMP-binding enzyme family protein 0.0048 0.534 0.4666
Loa Loa (eye worm) hypothetical protein 0.0036 0.3211 0.347
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.534 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.4024 0.4348
Loa Loa (eye worm) hypothetical protein 0.007 0.9254 1
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0518 0.0559
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.534 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.3211 0.347
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.534 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0851 0.0739
Loa Loa (eye worm) hypothetical protein 0.0036 0.3211 0.347
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.534 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0851 0.0679
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.534 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.3211 0.347
Brugia malayi AMP-binding enzyme family protein 0.0048 0.534 0.4666
Loa Loa (eye worm) hypothetical protein 0.0036 0.3211 0.347
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.534 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.534 1
Onchocerca volvulus 0.0048 0.534 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.534 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.534 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.534 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.534 0.577
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.534 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.7332 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.534 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.534 0.577

Activities

No activities found for this compound.

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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