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Substance Name: Neurotoxin I (Buthus occitanus tunetanus reduced)
RN: 85188-73-4
InChIKey: LIADEXHEXSFMHO-VDWRLGPPSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C314-H469-N89-O95-S8

Molecular Weight

  • 7268.1992
 
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Names and Synonyms

Synonym

  • Buthus occitanus tunetanus neurotoxin I

Systematic Name

  • Neurotoxin I (Buthus occitanus tunetanus reduced)

Registry Numbers

CAS Registry Number

  • 85188-73-4

System Generated Number

  • 0085188734

Structure Descriptors

InChI

1S/C314H468N88O96S8/c1-24-151(14)249(394-288(473)196(111-166-72-82-174(411)83-73-166)362-256(441)156(19)346-274(459)206(122-243(431)432)375-264(449)181(349-235(421)126-319)58-42-98-334-313(329)330)304(489)348-158(21)255(440)361-189(86-91-228(322)414)308(493)399-100-45-61-223(399)300(485)358-188(88-93-242(429)430)270(455)372-204(120-233(327)419)284(469)391-220(143-505)297(482)392-247(149(10)11)303(488)379-195(110-165-70-80-173(410)81-71-165)277(462)356-187(87-92-241(427)428)271(456)385-214(137-499)291(476)347-155(18)254(439)354-185(84-89-226(320)412)268(453)371-203(119-232(326)418)283(468)382-213(136-404)290(475)366-194(109-164-68-78-172(409)79-69-164)278(463)388-219(142-504)296(481)374-202(118-231(325)417)282(467)377-207(123-244(433)434)285(470)364-191(105-147(6)7)275(460)390-221(144-506)298(483)398-253(160(23)406)306(491)360-183(57-37-41-97-318)267(452)370-200(116-229(323)415)261(446)338-130-236(422)344-154(17)258(443)397-252(159(22)405)307(492)383-212(135-403)262(447)341-133-239(425)352-193(108-163-66-76-171(408)77-67-163)276(461)387-217(140-502)293(478)357-186(85-90-227(321)413)269(454)367-197(113-167-127-336-177-52-32-30-50-175(167)177)279(464)363-190(104-146(4)5)259(444)339-131-237(423)350-179(54-34-38-94-315)263(448)365-192(107-162-64-74-170(407)75-65-162)260(445)340-132-240(426)353-201(117-230(324)416)273(458)345-157(20)257(442)384-215(138-500)294(479)368-198(114-168-128-337-178-53-33-31-51-176(168)178)280(465)389-216(139-501)292(477)355-182(56-36-40-96-317)266(451)376-208(124-245(435)436)287(472)380-210(106-148(8)9)309(494)400-101-46-62-224(400)301(486)378-209(125-246(437)438)286(471)373-205(121-234(328)420)289(474)393-248(150(12)13)310(495)402-103-47-63-225(402)302(487)395-250(152(15)25-2)305(490)359-184(59-43-99-335-314(331)332)272(457)396-251(153(16)26-3)311(496)401-102-44-60-222(401)299(484)342-134-238(424)351-180(55-35-39-95-316)265(450)386-218(141-503)295(480)369-199(115-169-129-333-145-343-169)281(466)381-211(312(497)498)112-161-48-28-27-29-49-161/h27-33,48-53,64-83,127-129,145-160,179-225,247-253,336-337,403-411,499-506H,24-26,34-47,54-63,84-126,130-144,315-319H2,1-23H3,(H2,320,412)(H2,321,413)(H2,322,414)(H2,323,415)(H2,324,416)(H2,325,417)(H2,326,418)(H2,327,419)(H2,328,420)(H,333,343)(H,338,446)(H,339,444)(H,340,445)(H,341,447)(H,342,484)(H,344,422)(H,345,458)(H,346,459)(H,347,476)(H,348,489)(H,349,421)(H,350,423)(H,351,424)(H,352,425)(H,353,426)(H,354,439)(H,355,477)(H,356,462)(H,357,478)(H,358,485)(H,359,490)(H,360,491)(H,361,440)(H,362,441)(H,363,464)(H,364,470)(H,365,448)(H,366,475)(H,367,454)(H,368,479)(H,369,480)(H,370,452)(H,371,453)(H,372,455)(H,373,471)(H,374,481)(H,375,449)(H,376,451)(H,377,467)(H,378,486)(H,379,488)(H,380,472)(H,381,466)(H,382,468)(H,383,492)(H,384,442)(H,385,456)(H,386,450)(H,387,461)(H,388,463)(H,389,465)(H,390,460)(H,391,469)(H,392,482)(H,393,474)(H,394,473)(H,395,487)(H,396,457)(H,397,443)(H,398,483)(H,427,428)(H,429,430)(H,431,432)(H,433,434)(H,435,436)(H,437,438)(H,497,498)(H4,329,330,334)(H4,331,332,335)/t151-,152-,153-,154-,155-,156-,157-,158-,159+,160+,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-,225-,247-,248-,249-,250-,251-,252-,253-/m0/s1

InChIKey

LIADEXHEXSFMHO-VDWRLGPPSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc8ccc(O)cc8)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N%11CCC[C@H]%11C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N%12CCC[C@H]%12C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N%13CCC[C@H]%13C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc%14cnc[nH]%14)C(=O)N[C@@H](Cc%15ccccc%15)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 91ug/kg (0.091mg/kg)   European Journal of Biochemistry. Vol. 16, Pg. 514, 1970.