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Substance Name: Erabutoxin A
RN: 11094-61-4
InChIKey: SRWAKURFIXSMSY-YIPRCOCFSA-N

Note

  • Neurotoxin isolated from the venom of sea snake Laticauda semifasciata.

Classification Code

  • Natural Product

Molecular Formula

  • C284-H442-N86-O95-S8

Molecular Weight

  • 6837.6508
 
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Names and Synonyms

Name of Substance

  • Erabutoxin A

Systematic Name

  • Erabutoxin A

Registry Numbers

CAS Registry Number

  • 11094-61-4

System Generated Number

  • 0011094614

Structure Descriptors

InChI

1S/C284H442N86O95S8/c1-20-133(11)216-268(451)327-154(55-33-37-85-286)231(414)332-165(95-130(5)6)240(423)345-183(120-378)256(439)351-187(261(444)352-185-122-467-469-125-188(260(443)340-173(103-202(296)391)248(431)342-175(281(464)465)104-203(297)392)353-267(450)214(131(7)8)358-238(421)162(75-83-212(404)405)324-251(434)178(115-373)343-236(419)160(325-257(185)440)73-81-210(400)401)124-471-472-127-190(279(462)370-94-46-63-195(370)265(448)365-224(141(19)383)275(458)359-215(132(9)10)266(449)331-163(57-35-39-87-288)277(460)367-91-43-60-192(367)262(445)313-112-207(396)356-216)317-206(395)110-312-229(412)184-121-466-473-128-191-280(463)369-93-45-62-194(369)264(447)349-176(113-371)228(411)311-108-204(393)315-177(114-372)250(433)323-159(72-80-209(398)399)235(418)344-182(119-377)255(438)350-186(123-468-470-126-189(354-270(453)217(134(12)21-2)360-225(408)149(289)52-40-88-305-282(298)299)259(442)334-167(97-143-49-28-25-29-50-143)242(425)339-172(102-201(295)390)247(430)322-157(69-77-197(291)386)234(417)337-170(100-146-107-304-129-314-146)245(428)347-181(118-376)254(437)348-179(116-374)252(435)330-164(71-79-199(293)388)278(461)368-92-44-61-193(368)263(446)326-158(70-78-198(292)387)239(422)364-223(140(18)382)276(459)366-222(139(17)381)272(455)328-155(56-34-38-86-287)237(420)363-221(138(16)380)273(456)355-191)258(441)335-168(98-144-64-66-147(384)67-65-144)243(426)338-171(101-200(294)389)246(429)320-153(54-32-36-84-285)230(413)321-156(68-76-196(290)385)233(416)336-169(99-145-106-308-150-53-31-30-51-148(145)150)244(427)346-180(117-375)253(436)341-174(105-213(406)407)249(432)333-166(96-142-47-26-24-27-48-142)241(424)319-152(59-42-90-307-284(302)303)227(410)310-111-208(397)357-220(137(15)379)274(457)362-219(136(14)23-4)271(454)361-218(135(13)22-3)269(452)329-161(74-82-211(402)403)232(415)318-151(58-41-89-306-283(300)301)226(409)309-109-205(394)316-184/h24-31,47-51,53,64-67,106-107,129-141,149,151-195,214-224,308,371-384H,20-23,32-46,52,54-63,68-105,108-128,285-289H2,1-19H3,(H2,290,385)(H2,291,386)(H2,292,387)(H2,293,388)(H2,294,389)(H2,295,390)(H2,296,391)(H2,297,392)(H,304,314)(H,309,409)(H,310,410)(H,311,411)(H,312,412)(H,313,445)(H,315,393)(H,316,394)(H,317,395)(H,318,415)(H,319,424)(H,320,429)(H,321,413)(H,322,430)(H,323,433)(H,324,434)(H,325,440)(H,326,446)(H,327,451)(H,328,455)(H,329,452)(H,330,435)(H,331,449)(H,332,414)(H,333,432)(H,334,442)(H,335,441)(H,336,416)(H,337,417)(H,338,426)(H,339,425)(H,340,443)(H,341,436)(H,342,431)(H,343,419)(H,344,418)(H,345,423)(H,346,427)(H,347,428)(H,348,437)(H,349,447)(H,350,438)(H,351,439)(H,352,444)(H,353,450)(H,354,453)(H,355,456)(H,356,396)(H,357,397)(H,358,421)(H,359,458)(H,360,408)(H,361,454)(H,362,457)(H,363,420)(H,364,422)(H,365,448)(H,366,459)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,464,465)(H4,298,299,305)(H4,300,301,306)(H4,302,303,307)/t133-,134-,135-,136-,137+,138+,139+,140+,141+,149-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-/m0/s1

InChIKey

SRWAKURFIXSMSY-YIPRCOCFSA-N

Smiles

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)N1)CCCCN)C(C)C)[C@@H](C)O)NC(=O)CNC(=O)[C@@H]4CSSC[C@H]5C(=O)N6CCC[C@H]6C(=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](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)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=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)N5)[C@@H](C)O)CCCCN)[C@@H](C)O)[C@@H](C)O)CCC(=O)N)CCC(=O)N)CO)CO)Cc8cnc[nH]8)CCC(=O)N)CC(=O)N)Cc9ccccc9)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)N)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)N[C@H](C(=O)N[C@H](C(=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)NCC(=O)N4)CCCNC(=N)N)CCC(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)CCCNC(=N)N)Cc1ccccc1)CC(=O)O)CO)Cc1c[nH]c2c1cccc2)CCC(=O)N)CCCCN)CC(=O)N)Cc1ccc(cc1)O)CO)CCC(=O)O)CO)CO)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)O)CO)CCC(=O)O)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)CO)CC(C)C)CCCCN

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 150ug/kg (0.15mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Biochemical Journal. Vol. 99, Pg. 624, 1966.
mouse LDLo intravenous 105ug/kg (0.105mg/kg)   Memorias do Instituto Butantan. Memoirs of the Butantan Institute. Vol. 33, Pg. 379, 1966.
rat LD50 intramuscular 70ug/kg (0.07mg/kg)   "Animal Toxins, a Collection of Papers Presented at the International Symposium on Animal Toxins, 1st, 1966," Russell, F.E., and P.R. Saunders, eds., New York, Pergamon Press Inc., 1967Vol. -, Pg. 249, 1967.