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Substance Name: alpha-Bungarotoxin
RN: 11032-79-4
InChIKey: KAMNCKYNDQQCKS-ARPIGNKUSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C338-H529-N97-O105-S11

Molecular Weight

  • 7984.1971
 
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Names and Synonyms

Synonyms

  • alpha-Bgt
  • alpha-Bungarotoxin
  • EINECS 234-266-6

Systematic Name

  • alpha-Bungarotoxin

Registry Numbers

CAS Registry Number

  • 11032-79-4

System Generated Number

  • 0011032794

Structure Descriptors

InChI

1S/C338H529N97O105S11/c1-32-164(17)252(348)314(519)418-253(159(7)8)316(521)411-227-151-548-544-146-222-300(505)391-206(123-179-83-87-184(449)88-84-179)287(492)378-194(73-52-109-358-337(351)352)275(480)376-190(67-40-46-103-340)273(478)383-200(101-119-541-31)282(487)392-208(125-181-132-360-187-65-38-37-64-186(181)187)290(495)409-223-147-543-546-149-225(408-289(494)205(122-178-62-35-34-36-63-178)388-267(472)167(20)368-285(490)211(130-249(465)466)395-301(223)506)304(509)401-217(141-438)297(502)400-216(140-437)295(500)375-188(72-51-108-357-336(349)350)271(476)361-135-242(454)372-189(66-39-45-102-339)283(488)416-256(162(13)14)317(522)419-254(160(9)10)315(520)385-198(94-99-247(461)462)281(486)389-203(120-157(3)4)272(477)362-136-244(456)374-221(145-542-550-154-230(334(539)435-118-61-82-238(435)335(540)434-117-55-76-232(434)307(512)363-137-243(455)373-195(92-97-245(457)458)278(483)394-210(128-240(346)452)291(496)390-204(121-158(5)6)286(491)407-222)414-326(531)264(176(29)447)426-318(523)255(161(11)12)415-268(473)169(22)369-294(499)215(139-436)404-320(525)258(165(18)33-2)420-313(518)237-81-60-115-432(237)332(537)220(144-441)405-323(528)260(172(25)443)421-270(475)170(23)371-321(526)259(171(24)442)427-327(532)265(177(30)448)423-293(498)209(393-302(227)507)126-182-133-355-155-365-182)299(504)370-166(19)266(471)367-168(21)269(474)422-261(173(26)444)325(530)413-229-153-551-549-152-228(412-324(529)263(175(28)446)425-319(524)257(163(15)16)417-284(489)199(95-100-248(463)464)381-279(484)197(93-98-246(459)460)382-288(493)207(124-180-85-89-185(450)90-86-180)396-310(515)234-78-56-112-429(234)328(533)201(71-44-50-107-344)386-276(481)191(68-41-47-104-341)379-296(501)218(142-439)403-312(517)236-80-59-116-433(236)333(229)538)306(511)410-226-150-547-545-148-224(406-277(482)192(69-42-48-105-342)377-292(497)212(131-250(467)468)397-322(527)262(174(27)445)424-298(503)219(143-440)402-305(226)510)303(508)398-214(129-241(347)453)331(536)431-114-58-79-235(431)311(516)399-213(127-183-134-356-156-366-183)330(535)430-113-57-77-233(430)309(514)384-193(70-43-49-106-343)274(479)380-196(91-96-239(345)451)280(485)387-202(74-53-110-359-338(353)354)329(534)428-111-54-75-231(428)308(513)364-138-251(469)470/h34-38,62-65,83-90,132-134,155-177,188-238,252-265,360,436-450H,32-33,39-61,66-82,91-131,135-154,339-344,348H2,1-31H3,(H2,345,451)(H2,346,452)(H2,347,453)(H,355,365)(H,356,366)(H,361,476)(H,362,477)(H,363,512)(H,364,513)(H,367,471)(H,368,490)(H,369,499)(H,370,504)(H,371,526)(H,372,454)(H,373,455)(H,374,456)(H,375,500)(H,376,480)(H,377,497)(H,378,492)(H,379,501)(H,380,479)(H,381,484)(H,382,493)(H,383,478)(H,384,514)(H,385,520)(H,386,481)(H,387,485)(H,388,472)(H,389,486)(H,390,496)(H,391,505)(H,392,487)(H,393,507)(H,394,483)(H,395,506)(H,396,515)(H,397,527)(H,398,508)(H,399,516)(H,400,502)(H,401,509)(H,402,510)(H,403,517)(H,404,525)(H,405,528)(H,406,482)(H,407,491)(H,408,494)(H,409,495)(H,410,511)(H,411,521)(H,412,529)(H,413,530)(H,414,531)(H,415,473)(H,416,488)(H,417,489)(H,418,519)(H,419,522)(H,420,518)(H,421,475)(H,422,474)(H,423,498)(H,424,503)(H,425,524)(H,426,523)(H,427,532)(H,457,458)(H,459,460)(H,461,462)(H,463,464)(H,465,466)(H,467,468)(H,469,470)(H4,349,350,357)(H4,351,352,358)(H4,353,354,359)/t164-,165-,166-,167-,168-,169-,170-,171+,172+,173+,174+,175+,176+,177+,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,233-,234-,235-,236-,237-,238-,252-,253-,254-,255-,256-,257-,258-,259-,260-,261-,262-,263-,264-,265-/m0/s1

InChIKey

KAMNCKYNDQQCKS-ARPIGNKUSA-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](C(=O)N[C@H]2CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](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]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)Cc4ccccc4)C)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[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)N5CCC[C@H]5C(=O)N1)CO)[C@@H](C)O)C)[C@@H](C)O)[C@@H](C)O)Cc6cnc[nH]6)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]7CCCN7C(=O)[C@@H]8CCCN8C2=O)CCC(=O)O)CC(=O)N)CC(C)C)Cc9ccc(cc9)O)CCCNC(=N)N)CCCCN)CCSC)Cc1c[nH]c2c1cccc2)CO)CO)CCCNC(=N)N)CCCCN)C(C)C)C(C)C)CCC(=O)O)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1CSSC[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]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)CO)CCCCN)CCCCN)Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)O)C(C)C)[C@@H](C)O)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)CO)[C@@H](C)O)CC(=O)O)CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)[C@@H](C)O)C(C)C)C)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
chicken LD50 intramuscular 74ug/kg (0.074mg/kg)   Toxicon. Vol. 7, Pg. 89, 1969.
mouse LD50 intramuscular 300ug/kg (0.3mg/kg)   Toxicon. Vol. 7, Pg. 89, 1969.
mouse LD50 intraperitoneal 150ug/kg (0.15mg/kg)   Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie. Vol. 353, Pg. 243, 1972.
mouse LD50 subcutaneous 210ug/kg (0.21mg/kg)   Tai-wan I Hsueh Hui Tsa Chih. Journal of the Formosan Medical Association. Vol. 71, Pg. 344, 1972.
pigeon LD50 intramuscular 55ug/kg (0.055mg/kg)   Toxicon. Vol. 7, Pg. 89, 1969.