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Substance Name: Toxin V(sup II) 3 (Naja nivea reduced)
RN: 60881-31-4
InChIKey: BXZZXLPUJNNNMA-ANRRWUPVSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C300-H479-N81-O82-S10

Molecular Weight

  • 6791.1583
 
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Names and Synonyms

  • Toxin V(sup II) 3 (Naja nivea reduced)

Registry Numbers

CAS Registry Number

  • 60881-31-4

System Generated Number

  • 0060881314

Structure Descriptors

InChI

1S/C295H477N81O82S10/c1-32-151(23)230(283(447)347-195(126-223(398)399)264(428)363-227(148(17)18)282(446)358-206(139-465)288(452)373-104-56-74-209(373)275(439)331-173(67-42-49-97-299)242(406)342-192(122-217(308)391)258(422)350-197(130-377)265(429)320-153(25)236(400)334-182(112-143(7)8)260(424)361-224(145(11)12)278(442)333-175(69-44-51-99-301)243(407)338-187(117-161-82-88-165(386)89-83-161)262(426)362-226(147(15)16)281(445)357-205(138-464)272(436)356-203(136-462)270(434)345-193(123-218(309)392)263(427)369-232(154(26)380)284(448)348-194(125-222(396)397)259(423)326-177(72-54-102-316-295(313)314)245(409)354-204(137-463)271(435)349-196(293(457)458)124-219(310)393)366-273(437)200(133-459)322-221(395)129-319-239(403)170(71-53-101-315-294(311)312)324-241(405)174(68-43-50-98-300)332-279(443)228(149(19)20)364-277(441)211-76-58-106-375(211)291(455)229(150(21)22)365-287(451)235(157(29)383)371-267(431)199(132-379)352-285(449)233(155(27)381)370-266(430)198(131-378)351-280(444)225(146(13)14)360-249(413)180(93-109-468-31)329-251(415)184(115-159-78-84-163(384)85-79-159)337-247(411)179(92-108-467-30)328-256(420)189(119-214(305)388)343-252(416)185(116-160-80-86-164(385)87-81-160)339-268(432)202(135-461)355-250(414)181(111-142(5)6)336-257(421)191(121-216(307)390)341-240(404)171(65-40-47-95-297)321-220(394)128-318-238(402)169(64-39-46-94-296)330-274(438)208-73-55-103-372(208)289(453)207(140-466)359-286(450)234(156(28)382)368-248(412)176(70-45-52-100-302)325-254(418)188(118-162-127-317-168-63-38-37-62-166(162)168)340-253(417)186(114-158-60-35-34-36-61-158)346-276(440)210-75-57-105-374(210)290(454)212-77-59-107-376(212)292(456)231(152(24)33-2)367-261(425)183(113-144(9)10)335-246(410)178(90-91-213(304)387)327-255(419)190(120-215(306)389)344-269(433)201(134-460)353-244(408)172(66-41-48-96-298)323-237(401)167(303)110-141(3)4/h34-38,60-63,78-89,127,141-157,167,169-212,224-235,317,377-386,459-466H,32-33,39-59,64-77,90-126,128-140,296-303H2,1-31H3,(H2,304,387)(H2,305,388)(H2,306,389)(H2,307,390)(H2,308,391)(H2,309,392)(H2,310,393)(H,318,402)(H,319,403)(H,320,429)(H,321,394)(H,322,395)(H,323,401)(H,324,405)(H,325,418)(H,326,423)(H,327,419)(H,328,420)(H,329,415)(H,330,438)(H,331,439)(H,332,443)(H,333,442)(H,334,400)(H,335,410)(H,336,421)(H,337,411)(H,338,407)(H,339,432)(H,340,417)(H,341,404)(H,342,406)(H,343,416)(H,344,433)(H,345,434)(H,346,440)(H,347,447)(H,348,448)(H,349,435)(H,350,422)(H,351,444)(H,352,449)(H,353,408)(H,354,409)(H,355,414)(H,356,436)(H,357,445)(H,358,446)(H,359,450)(H,360,413)(H,361,424)(H,362,426)(H,363,428)(H,364,441)(H,365,451)(H,366,437)(H,367,425)(H,368,412)(H,369,427)(H,370,430)(H,371,431)(H,396,397)(H,398,399)(H,457,458)(H4,311,312,315)(H4,313,314,316)/t151-,152-,153-,154+,155+,156+,157+,167-,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-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,224-,225-,226-,227-,228-,229-,230-,231-,232-,233-,234-,235-/m0/s1

InChIKey

BXZZXLPUJNNNMA-ANRRWUPVSA-N

Smiles

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc4ccc(cc4)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc7c[nH]c8c7cccc8)NC(=O)[C@H](Cc9ccccc9)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 unreported 1600ug/kg (1.6mg/kg)   Biochimica et Biophysica Acta. Vol. 446, Pg. 1, 1976.