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Alpha-Dendrotoxin

CAT: 0926-FD108355-01Size: 50 µgDry Ice: NoHazardous: No
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CAT#:0926-FD108355-01Size:50 µg
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CAS Number
74504-53-3
Smiles
CC[C@H] (C) [C@@H] (C (=O) NCC (=O) O) NC (=O) [C@H] (CS) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (CCCNC (=N) N) NC (=O) [C@H] (CCCNC (=N) N) NC (=O) [C@H] (CS) NC (=O) [C@H] (CCC (=O) O) NC (=O) [C@H] (CCC (=O) O) NC (=O) [C@H] ([C@@H] (C) CC) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CC1=CC=CC=C1) NC (=O) [C@H] (CCCNC (=N) N) NC (=O) [C@H] (CC (=O) N) NC (=O) [C@H] (CO) NC (=O) [C@H] (CC (=O) N) NC (=O) CNC (=O) CNC (=O) [C@H] (CS) NC (=O) CNC (=O) [C@H] (CO) NC (=O) [C@H] (CC2=CNC3=CC=CC=C32) NC (=O) [C@H] (CC (=O) O) NC (=O) [C@H] (CC4=CC=CC=C4) NC (=O) [C@H] (CCCNC (=N) N) NC (=O) [C@H] (CCC (=O) O) NC (=O) [C@H] (CS) NC (=O) [C@H] (CCC (=O) N) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CCC (=O) N) NC (=O) [C@H] (CC (=O) N) NC (=O) [C@H] (CC5=CC=C (C=C5) O) NC (=O) [C@H] (CC6=CC=C (C=C6) O) NC (=O) [C@H] (CC7=CC=CC=C7) NC (=O) [C@H] (C) NC (=O) [C@@H]8CCCN8C (=O) [C@H] ([C@@H] (C) CC) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CC (=O) O) NC (=O) [C@H] (CC9=CC=C (C=C9) O) NC (=O) [C@H] (CS) NC (=O) [C@H] (CCCNC (=N) N) NC (=O) CNC (=O) [C@@H]1CCCN1C (=O) [C@H] (CC (=O) N) NC (=O) [C@H] (CCCNC (=N) N) NC (=O) [C@H] (CC1=CN=CN1) NC (=O) [C@H] (CC (C) C) NC (=O) [C@H] ([C@@H] (C) CC) NC (=O) [C@H] (CS) NC (=O) [C@H] (CC (C) C) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CCCNC (=N) N) NC (=O) [C@H] (CCCNC (=N) N) NC (=O) [C@@H]1CCCN1C (=O) [C@H] (CCC (=O) O) N
Molecular Formula
C305H472N98O84S6
Molecular Weight
7,048.02 g/mol
Controlled
No

Chemical Information

Dendrotoxin (Dendroaspis angusticeps)

Dendrotoxin A is a peptide toxin produced by the Eastern green mamba (Dendroaspis angusticeps). Dendrotoxins block particular subtypes of voltage-gated potassium channels in neurons, thereby enhancing the release of acetylcholine at neuromuscular junctions. (L1096)

CAS Number74504-53-3
PubChem CID126843368
IUPAC Name(4S)-4-amino-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[2-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2R)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
Molecular FormulaC305H480N98O85S6
Molecular Weight7072
XLogP-38.6
Topological Polar Surface Area3050
Hydrogen Bond Donor Count114
Hydrogen Bond Acceptor Count107
Rotatable Bond Count246
Heavy Atom Count494
Formal Charge0
Complexity18200
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](C)NC(=O)[C@@H]8CCCN8C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C305H480N98O85S6/c1-16-154(9)238(290(481)349-142-237(433)434)395-286(477)217(150-494)394-293(484)242(159(14)406)399-265(456)188(75-50-116-343-305(333)334)361-252(443)183(70-45-111-338-300(323)324)366-282(473)213(146-490)392-262(453)192(95-101-233(425)426)368-260(451)193(96-102-234(427)428)372-291(482)240(156(11)18-3)397-294(485)243(160(15)407)400-264(455)181(67-36-42-108-311)362-268(459)197(123-162-56-25-21-26-57-162)375-256(447)185(72-47-113-340-302(327)328)365-277(468)206(132-225(317)415)383-281(472)211(144-405)389-276(467)204(130-223(315)413)353-228(418)139-345-227(417)138-346-246(437)212(145-489)354-230(420)140-347-245(436)210(143-404)388-274(465)202(128-167-136-344-174-61-30-29-60-172(167)174)380-280(471)208(135-236(431)432)385-272(463)198(124-163-58-27-22-28-59-163)376-255(446)184(71-46-112-339-301(325)326)360-259(450)191(94-100-232(423)424)370-283(474)214(147-491)391-261(452)190(93-98-222(314)412)367-250(441)178(64-33-39-105-308)356-248(439)176(62-31-37-103-306)355-249(440)177(63-32-38-104-307)358-258(449)189(92-97-221(313)411)369-278(469)205(131-224(316)414)382-271(462)200(126-165-81-87-170(409)88-82-165)378-270(461)199(125-164-79-85-169(408)86-80-164)377-269(460)196(122-161-54-23-20-24-55-161)373-244(435)158(13)351-288(479)219-77-53-119-403(219)297(488)241(157(12)19-4)398-263(454)180(66-35-41-107-310)363-279(470)207(134-235(429)430)384-273(464)201(127-166-83-89-171(410)90-84-166)379-284(475)215(148-492)390-247(438)175(68-43-109-336-298(319)320)352-229(419)141-348-287(478)218-76-51-118-402(218)296(487)209(133-226(318)416)387-257(448)186(73-48-114-341-303(329)330)364-275(466)203(129-168-137-335-151-350-168)381-266(457)195(121-153(7)8)386-292(483)239(155(10)17-2)396-285(476)216(149-493)393-267(458)194(120-152(5)6)374-254(445)179(65-34-40-106-309)357-251(442)182(69-44-110-337-299(321)322)359-253(444)187(74-49-115-342-304(331)332)371-289(480)220-78-52-117-401(220)295(486)173(312)91-99-231(421)422/h20-30,54-61,79-90,136-137,151-160,173,175-220,238-243,344,404-410,489-494H,16-19,31-53,62-78,91-135,138-150,306-312H2,1-15H3,(H2,313,411)(H2,314,412)(H2,315,413)(H2,316,414)(H2,317,415)(H2,318,416)(H,335,350)(H,345,417)(H,346,437)(H,347,436)(H,348,478)(H,349,481)(H,351,479)(H,352,419)(H,353,418)(H,354,420)(H,355,440)(H,356,439)(H,357,442)(H,358,449)(H,359,444)(H,360,450)(H,361,443)(H,362,459)(H,363,470)(H,364,466)(H,365,468)(H,366,473)(H,367,441)(H,368,451)(H,369,469)(H,370,474)(H,371,480)(H,372,482)(H,373,435)(H,374,445)(H,375,447)(H,376,446)(H,377,460)(H,378,461)(H,379,475)(H,380,471)(H,381,457)(H,382,462)(H,383,472)(H,384,464)(H,385,463)(H,386,483)(H,387,448)(H,388,465)(H,389,467)(H,390,438)(H,391,452)(H,392,453)(H,393,458)(H,394,484)(H,395,477)(H,396,476)(H,397,485)(H,398,454)(H,399,456)(H,400,455)(H,421,422)(H,423,424)(H,425,426)(H,427,428)(H,429,430)(H,431,432)(H,433,434)(H4,319,320,336)(H4,321,322,337)(H4,323,324,338)(H4,325,326,339)(H4,327,328,340)(H4,329,330,341)(H4,331,332,342)(H4,333,334,343)/t154-,155-,156-,157-,158-,159+,160+,173-,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-,213-,214-,215-,216-,217-,218-,219-,220-,238-,239-,240-,241-,242-,243-/m0/s1
InChIKey
VTZVGBZAMQCGPU-IXCSVPCASA-N
Chemical Structure
2D Structure
2D structure of Dendrotoxin (Dendroaspis angusticeps)
CAS: 74504-53-3
CID: 126843368
Formula: C305H480N98O85S6
MW: 7072
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight7072
XLogP3-38.6
Hydrogen Bond Donor Count114
Hydrogen Bond Acceptor Count107
Rotatable Bond Count246
Exact Mass7070.4675019
Monoisotopic Mass7067.4574374
Topological Polar Surface Area3050 Ų
Heavy Atom Count494
Formal Charge0
Complexity18200
Isotope Atom Count0
Defined Atom Stereocenter Count60
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS659905-01Dendrotoxin, alpha
D2760-01Dendrotoxin, alpha discontinued
4030552.05α-Dendrotoxin
HY-P5835δ-Dendrotoxin
H-1088.0100a-Dendrotoxin
HY-P3089Dendrotoxin K
MBS5822128delta-Dendrotoxin
T80064-01Dendrotoxin-I
4330-sDendrotoxin I
HY-P3089A-01Dendrotoxin K (TFA)

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