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Substance Name: Crotamine
RN: 58740-15-1
UNII: E58TBP78IH
InChIKey: PEFQQQGFYPMQLH-WFQFKEFWSA-N

Note

  • Polypeptide basic toxin isolated from venom of rattlesnake Crotalus durrisus terrificus.

Classification Code

  • Natural Product

Molecular Formula

  • C214-H326-N64-O54-S7

Molecular Weight

  • 4883.7854
 
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Names and Synonyms

Name of Substance

  • Crotamine

Synonyms

  • Crotamin
  • UNII-E58TBP78IH

Systematic Name

  • Crotamine

Registry Numbers

CAS Registry Number

  • 58740-15-1

FDA UNII

  • E58TBP78IH

Other Registry Number

  • 59537-33-6

System Generated Number

  • 0058740151

Structure Descriptors

InChI

1S/C214H326N64O54S7/c1-6-117(4)175-209(329)274-162-113-339-335-109-158(202(322)253-136(53-22-31-76-220)184(304)248-132(49-18-27-72-216)178(298)238-103-170(287)245-154(105-279)180(300)240-104-174(294)295)273-206(326)161-112-338-336-110-159(270-190(310)142(66-68-166(225)283)255-182(302)134(51-20-29-74-218)246-176(296)128(224)87-120-62-64-125(282)65-63-120)203(323)262-149(93-124-99-231-115-242-124)196(316)251-135(52-21-30-75-219)183(303)247-131(48-17-26-71-215)177(297)237-100-167(284)236-101-168(285)244-148(92-123-98-230-114-241-123)195(315)271-160(204(324)266-153(89-119-42-11-8-12-43-119)211(331)276-82-37-59-163(276)207(327)258-138(55-24-33-78-222)185(305)256-143(67-69-171(288)289)189(309)249-139(192(312)275-175)56-25-34-79-223)111-337-334-108-157(201(321)254-141(58-36-81-233-214(228)229)187(307)261-147(91-122-97-235-130-47-16-14-45-127(122)130)194(314)252-140(57-35-80-232-213(226)227)186(306)260-146(90-121-96-234-129-46-15-13-44-126(121)129)193(313)250-137(188(308)269-161)54-23-32-77-221)272-198(318)151(95-173(292)293)263-191(311)144(70-85-333-5)257-181(301)133(50-19-28-73-217)243-169(286)102-239-179(299)145(88-118-40-9-7-10-41-118)259-197(317)150(94-172(290)291)264-199(319)155(106-280)267-200(320)156(107-281)268-208(328)164-60-38-83-277(164)212(332)165-61-39-84-278(165)210(330)152(86-116(2)3)265-205(162)325/h7-16,40-47,62-65,96-99,114-117,128,131-165,175,234-235,279-282H,6,17-39,48-61,66-95,100-113,215-224H2,1-5H3,(H2,225,283)(H,230,241)(H,231,242)(H,236,284)(H,237,297)(H,238,298)(H,239,299)(H,240,300)(H,243,286)(H,244,285)(H,245,287)(H,246,296)(H,247,303)(H,248,304)(H,249,309)(H,250,313)(H,251,316)(H,252,314)(H,253,322)(H,254,321)(H,255,302)(H,256,305)(H,257,301)(H,258,327)(H,259,317)(H,260,306)(H,261,307)(H,262,323)(H,263,311)(H,264,319)(H,265,325)(H,266,324)(H,267,320)(H,268,328)(H,269,308)(H,270,310)(H,271,315)(H,272,318)(H,273,326)(H,274,329)(H,275,312)(H,288,289)(H,290,291)(H,292,293)(H,294,295)(H4,226,227,232)(H4,228,229,233)/t117-,128-,131-,132-,133-,134-,135-,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-,175-/m0/s1

InChIKey

PEFQQQGFYPMQLH-WFQFKEFWSA-N

Smiles

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=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)N3)CCCCN)Cc4c[nH]c5c4cccc5)CCCNC(=N)N)Cc6c[nH]c7c6cccc7)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C(=O)[C@@H]9CCCN9C(=O)[C@@H](NC2=O)CC(C)C)CO)CO)CC(=O)O)Cc2ccccc2)CCCCN)CCSC)CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CCC(=O)O)CCCCN)Cc1ccccc1)Cc1cnc[nH]1)CCCCN)CCCCN)Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(cc1)O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 70ug/kg (0.07mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE Toxicon. Vol. 24, Pg. 553, 1986.
mouse LD50 intravenous 1500ug/kg (1.5mg/kg)   Tai-wan I Hsueh Hui Tsa Chih. Journal of the Formosan Medical Association. Vol. 71, Pg. 394, 1972.
mouse LD50 subcutaneous 460ug/kg (0.46mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE Toxicon. Vol. 21, Pg. 393, 1983.