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Substance Name: Neurotoxin B (Naja naja)
RN: 61584-78-9
InChIKey: QACVSQFNJHJVRF-UVRYILQYSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C324-H515-N97-O101-S10

Molecular Weight

  • 7810.879
 
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Names and Synonyms

  • Neurotoxin B (Naja naja)

Registry Numbers

CAS Registry Number

  • 61584-78-9

System Generated Number

  • 0061584789

Structure Descriptors

InChI

1S/C328H510N98O104S10/c1-30-154(15)240(335)300(507)372-183(78-54-100-350-324(338)339)267(474)396-210-139-532-537-145-216-290(497)380-192(114-172-89-91-175(440)92-90-172)279(486)415-250(162(23)433)309(516)374-182(76-48-52-98-332)270(477)414-251(163(24)434)311(518)386-193(116-173-127-355-177-72-44-43-71-176(173)177)273(480)399-211-140-533-535-142-213(398-272(479)190(112-169-65-37-34-38-66-169)365-228(444)130-359-262(469)196(119-232(448)449)381-289(211)496)292(499)393-206(135-428)285(492)392-205(134-427)283(490)368-178(77-53-99-349-323(336)337)259(466)356-129-227(443)364-179(73-45-49-95-329)263(470)370-185(80-56-102-352-326(342)343)269(476)406-242(151(9)10)304(511)387-199(122-235(454)455)274(481)378-189(111-149(5)6)260(467)357-132-230(446)367-209(138-531-539-146-217(319(526)423-107-60-83-219(423)295(502)384-195(118-226(334)442)261(468)358-131-229(445)366-194(117-174-128-348-148-361-174)280(487)407-243(152(11)12)305(512)402-216)403-277(484)198(121-234(452)453)382-266(473)181(75-47-51-97-331)371-284(491)207(136-429)395-313(520)254(166(27)437)419-307(514)246(156(17)32-3)411-281(488)201(124-237(458)459)385-296(503)221-85-63-109-425(221)321(528)256(168(29)439)420-308(515)247(157(18)33-4)410-278(485)191(379-288(210)495)113-170-67-39-35-40-68-170)287(494)363-158(19)257(464)362-159(20)258(465)412-249(161(22)432)314(521)404-218-147-540-538-144-215(397-268(475)187(93-94-225(333)441)376-306(513)245(155(16)31-2)409-282(489)202(125-238(460)461)388-302(509)241(150(7)8)405-231(447)133-360-301(508)248(160(21)431)413-271(478)186(81-57-103-353-327(344)345)373-303(510)244(153(13)14)408-315(522)255(167(28)438)418-299(506)223-87-62-108-424(223)320(218)527)294(501)401-214-143-536-534-141-212(400-276(483)197(120-233(450)451)383-275(482)200(123-236(456)457)389-312(519)252(164(25)435)416-286(493)208(137-430)394-293(214)500)291(498)390-204(126-239(462)463)318(525)421-105-59-84-220(421)297(504)391-203(115-171-69-41-36-42-70-171)317(524)422-106-61-86-222(422)298(505)417-253(165(26)436)310(517)375-184(79-55-101-351-325(340)341)264(471)369-180(74-46-50-96-330)265(472)377-188(82-58-104-354-328(346)347)316(523)426-110-64-88-224(426)322(529)530/h34-44,65-72,89-92,127-128,148-168,178-224,240-256,355,427-440H,30-33,45-64,73-88,93-126,129-147,329-332,335H2,1-29H3,(H2,333,441)(H2,334,442)(H,348,361)(H,356,466)(H,357,467)(H,358,468)(H,359,469)(H,360,508)(H,362,464)(H,363,494)(H,364,443)(H,365,444)(H,366,445)(H,367,446)(H,368,490)(H,369,471)(H,370,470)(H,371,491)(H,372,507)(H,373,510)(H,374,516)(H,375,517)(H,376,513)(H,377,472)(H,378,481)(H,379,495)(H,380,497)(H,381,496)(H,382,473)(H,383,482)(H,384,502)(H,385,503)(H,386,518)(H,387,511)(H,388,509)(H,389,519)(H,390,498)(H,391,504)(H,392,492)(H,393,499)(H,394,500)(H,395,520)(H,396,474)(H,397,475)(H,398,479)(H,399,480)(H,400,483)(H,401,501)(H,402,512)(H,403,484)(H,404,521)(H,405,447)(H,406,476)(H,407,487)(H,408,522)(H,409,489)(H,410,485)(H,411,488)(H,412,465)(H,413,478)(H,414,477)(H,415,486)(H,416,493)(H,417,505)(H,418,506)(H,419,514)(H,420,515)(H,448,449)(H,450,451)(H,452,453)(H,454,455)(H,456,457)(H,458,459)(H,460,461)(H,462,463)(H,529,530)(H4,336,337,349)(H4,338,339,350)(H4,340,341,351)(H4,342,343,352)(H4,344,345,353)(H4,346,347,354)/t154-,155-,156-,157-,158-,159-,160+,161+,162+,163+,164+,165+,166+,167+,168+,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,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-,240-,241-,242-,243-,244-,245-,246-,247-,248-,249-,250-,251-,252-,253-,254-,255-,256-/m0/s1

InChIKey

QACVSQFNJHJVRF-UVRYILQYSA-N

Smiles

CC[C@H](C)[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[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]4CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4)Cc5ccccc5)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)N1)Cc6ccccc6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]7CCCN7C3=O)CC(=O)N)Cc8cnc[nH]8)C(C)C)Cc9ccc(cc9)O)[C@@H](C)O)CCCCN)[C@@H](C)O)Cc1c[nH]c2c1cccc2)CO)CO)CCCNC(=N)N)CCCCN)CCCNC(=N)N)C(C)C)CC(=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)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O)C(C)C)CCCNC(=N)N)[C@@H](C)O)C(C)C)CC(=O)O)[C@@H](C)CC)CCC(=O)N)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)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)O)CC(=O)O)CCCCN)CO)[C@@H](C)O)[C@@H](C)CC)CC(=O)O)[C@@H](C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 856ug/kg (0.856mg/kg)   Indian Journal of Medical Research. Vol. 64, Pg. 1358, 1976.