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Substance Name: Waglerin II
RN: 145038-85-3
InChIKey: RVHCXPGDVMBEOV-CTCUIKTMSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C115-H177-N35-O27-S2

Molecular Weight

  • 2546.0133
 
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Names and Synonyms

Results Name

  • Waglerin II

Synonyms

  • Trimeresurus wagleri toxin II
  • Waglerin II

Systematic Name

  • L-Arginine, glycylglycyl-L-lysyl-L-prolyl-L-alpha-aspartyl-L-leucyl-L-arginyl-L-prolyl-L-cysteinyl-L-tyrosyl-L-prolyl-L-prolyl-L-cysteinyl-L-histidyl-L-tyrosyl-L-isoleucyl-L-prolyl-L-arginyl-L-prolyl-L-lysyl-L-prolyl-, cyclic (9-13)-disulfide

Registry Numbers

CAS Registry Number

  • 145038-85-3

System Generated Number

  • 0145038853

Structure Descriptors

InChI

1S/C115H177N35O27S2/c1-5-64(4)92(111(175)149-50-18-30-87(149)100(164)134-73(23-11-43-127-114(121)122)108(172)145-46-13-25-82(145)99(163)133-71(21-7-9-41-117)106(170)146-47-14-26-83(146)101(165)135-74(112(176)177)24-12-44-128-115(123)124)143-96(160)76(53-65-32-36-68(151)37-33-65)137-94(158)77(55-67-58-125-62-130-67)138-97(161)80-60-178-179-61-81(98(162)140-79(54-66-34-38-69(152)39-35-66)109(173)150-51-19-31-88(150)110(174)148-49-17-29-86(148)104(168)141-80)142-103(167)85-28-16-48-147(85)107(171)72(22-10-42-126-113(119)120)132-93(157)75(52-63(2)3)136-95(159)78(56-91(155)156)139-102(166)84-27-15-45-144(84)105(169)70(20-6-8-40-116)131-90(154)59-129-89(153)57-118/h32-39,58,62-64,70-88,92,151-152H,5-31,40-57,59-61,116-118H2,1-4H3,(H,125,130)(H,129,153)(H,131,154)(H,132,157)(H,133,163)(H,134,164)(H,135,165)(H,136,159)(H,137,158)(H,138,161)(H,139,166)(H,140,162)(H,141,168)(H,142,167)(H,143,160)(H,155,156)(H,176,177)(H4,119,120,126)(H4,121,122,127)(H4,123,124,128)/t64-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,92-/m0/s1

InChIKey

RVHCXPGDVMBEOV-CTCUIKTMSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCCN)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N7CCC[C@H]7C(=O)N8CCC[C@H]8C(=O)N3)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CCCNC(=N)N)C(=O)N%10CCC[C@H]%10C(=O)N[C@@H](CCCCN)C(=O)N%11CCC[C@H]%11C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 583ug/kg (0.583mg/kg) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Toxicon. Vol. 29, Pg. 227, 1991.
mouse LD50 intravenous 190ug/kg (0.19mg/kg)   Toxicon. Vol. 27, Pg. 349, 1989.