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Substance Name: Neurotoxin OS 1 (Orthochirus scrobiculosus reduced)
RN: 103468-68-4
InChIKey: FWBYXZNZPLOARF-YPSWGXPLSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C336-H494-N88-O94-S9

Molecular Weight

  • 7550.6514
 
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Names and Synonyms

  • Neurotoxin OS 1 (Orthochirus scrobiculosus reduced)

Registry Numbers

CAS Registry Number

  • 103468-68-4

System Generated Number

  • 0103468684

Structure Descriptors

InChI

1S/C336H486N88O94S9/c1-28-169(19)271-326(508)379-204(58-37-42-103-338)287(469)388-223(127-186-140-357-202-56-35-32-53-198(186)202)305(487)401-234(117-165(11)12)332(514)422-109-48-65-249(422)322(504)397-231(136-266(454)455)309(491)375-203(57-36-41-102-337)290(472)407-244(317(499)403-236(335(517)518)124-183-79-93-195(436)94-80-183)156-525-526-157-245(412-308(490)229(133-256(348)442)394-306(488)224(128-187-141-352-159-364-187)390-299(481)214(115-163(7)8)383-292(474)210(97-99-252(344)438)382-324(506)269(167(15)16)414-327(509)272(170(20)29-2)416-311(493)215(118-177-67-81-189(430)82-68-177)371-261(447)145-361-283(465)230(135-265(452)453)395-289(471)208(62-46-107-354-336(350)351)374-279(461)199(342)95-100-264(450)451)318(500)413-268(166(13)14)325(507)399-220(123-182-77-91-194(435)92-78-182)300(482)391-225(129-188-142-353-160-365-188)307(489)406-239-151-520-522-153-241-313(495)377-209(96-98-251(343)437)291(473)389-222(126-185-139-356-201-55-34-31-52-197(185)201)304(486)378-211(101-112-519-27)294(476)419-274(175(25)428)328(510)380-205(59-38-43-104-339)286(468)387-221(125-184-138-355-200-54-33-30-51-196(184)200)280(462)359-146-262(448)372-228(132-255(347)441)296(478)368-173(23)277(459)405-240-152-521-523-155-243(410-303(485)219(122-181-75-89-193(434)90-76-181)396-320(502)247-63-49-110-423(247)333(515)235(134-257(349)443)402-297(479)212(113-161(3)4)369-260(446)147-363-285(239)467)316(498)393-227(131-254(346)440)282(464)360-144-259(445)370-213(114-162(5)6)298(480)411-246(319(501)420-275(176(26)429)329(511)381-206(60-39-44-105-340)288(470)392-226(130-253(345)439)281(463)358-143-258(444)366-171(21)278(460)418-273(174(24)427)330(512)404-237(149-425)284(466)362-148-263(449)373-238(150-426)312(494)384-217(301(483)408-241)120-179-71-85-191(432)86-72-179)158-527-524-154-242(409-302(484)218(386-314(240)496)121-180-73-87-192(433)88-74-180)315(497)385-216(119-178-69-83-190(431)84-70-178)295(477)367-172(22)276(458)400-233(116-164(9)10)331(513)421-108-47-64-248(421)321(503)398-232(137-267(456)457)310(492)376-207(61-40-45-106-341)293(475)415-270(168(17)18)334(516)424-111-50-66-250(424)323(505)417-271/h30-35,51-56,67-94,138-142,159-176,199,203-250,268-275,355-357,425-436H,28-29,36-50,57-66,95-137,143-158,337-342H2,1-27H3,(H2,343,437)(H2,344,438)(H2,345,439)(H2,346,440)(H2,347,441)(H2,348,442)(H2,349,443)(H,352,364)(H,353,365)(H,358,463)(H,359,462)(H,360,464)(H,361,465)(H,362,466)(H,363,467)(H,366,444)(H,367,477)(H,368,478)(H,369,446)(H,370,445)(H,371,447)(H,372,448)(H,373,449)(H,374,461)(H,375,491)(H,376,492)(H,377,495)(H,378,486)(H,379,508)(H,380,510)(H,381,511)(H,382,506)(H,383,474)(H,384,494)(H,385,497)(H,386,496)(H,387,468)(H,388,469)(H,389,473)(H,390,481)(H,391,482)(H,392,470)(H,393,498)(H,394,488)(H,395,471)(H,396,502)(H,397,504)(H,398,503)(H,399,507)(H,400,458)(H,401,487)(H,402,479)(H,403,499)(H,404,512)(H,405,459)(H,406,489)(H,407,472)(H,408,483)(H,409,484)(H,410,485)(H,411,480)(H,412,490)(H,413,500)(H,414,509)(H,415,475)(H,416,493)(H,417,505)(H,418,460)(H,419,476)(H,420,501)(H,450,451)(H,452,453)(H,454,455)(H,456,457)(H,517,518)(H4,350,351,354)/t169-,170-,171-,172-,173-,174+,175+,176+,199-,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-,239-,240-,241-,242-,243-,244-,245-,246-,247-,248-,249-,250-,268-,269-,270-,271-,272-,273-,274-,275-/m0/s1

InChIKey

FWBYXZNZPLOARF-YPSWGXPLSA-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)N2CCC[C@H]2C(=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]3CSSC[C@H]4C(=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]5CSSC[C@@H](C(=O)N[C@H](C(=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)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N1)C(C)C)CCCCN)CC(=O)O)CC(C)C)C)Cc8ccc(cc8)O)NC(=O)[C@@H](NC5=O)Cc9ccc(cc9)O)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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N4)Cc1ccc(cc1)O)CO)CO)[C@@H](C)O)C)CC(=O)N)CCCCN)[C@@H](C)O)CC(C)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)C)CC(=O)N)Cc1c[nH]c2c1cccc2)CCCCN)[C@@H](C)O)CCSC)Cc1c[nH]c2c1cccc2)CCC(=O)N)Cc1cnc[nH]1)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)CCCCN)CC(=O)O)CC(C)C)Cc1c[nH]c2c1cccc2)CCCCN

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 108ug/kg (0.108mg/kg)   Soviet Journal of Bioorganic Chemistry Vol. 10, Pg. 600, 1984.