omega-conotoxin GVIA

AlkaPlorer ID: AK112450

Synonym: None

IUPAC Name: None

Structure

SMILES: C[C@@H](O)[C@@H]1N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=N)O)N=C(O)[C@@H]2CSSC[C@@H]3N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](CO)N=C(O)[C@H](CCCCN)N=C(O)[C@@H](N)CSSC[C@H](N=C(O)[C@H](CSSC[C@@H](C(O)=N[C@@H](CC4=CC=C(O)C=C4)C(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCCN)N=C1O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CO)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CO)N=C3O)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CO)C(O)=N2

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InChI: InChI=1S/C120H182N38O43S6/c1-53(165)91-114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)49-204-207-52-84-110(193)153-80-48-203-202-47-64(123)94(177)135-65(9-3-5-25-121)97(180)147-78(45-163)117(200)156-38-61(170)32-85(156)111(194)133-37-90(175)134-74(41-159)102(185)145-76(43-161)105(188)152-83(109(192)148-79(46-164)118(201)158-40-63(172)34-87(158)113(196)155-92(54(2)166)115(198)146-77(44-162)103(186)140-70(30-56-15-21-59(168)22-16-56)99(182)141-72(35-88(124)173)100(183)150-84)51-206-205-50-82(151-104(187)75(42-160)144-96(179)67(137-106(80)189)11-7-27-131-119(127)128)108(191)143-73(36-89(125)174)116(199)157-39-62(171)33-86(157)112(195)142-71(101(184)154-91)31-57-17-23-60(169)24-18-57/h13-24,53-54,61-87,91-92,159-172H,3-12,25-52,121-123H2,1-2H3,(H2,124,173)(H2,125,174)(H2,126,176)(H,133,194)(H,134,175)(H,135,177)(H,136,178)(H,137,189)(H,138,197)(H,139,190)(H,140,186)(H,141,182)(H,142,195)(H,143,191)(H,144,179)(H,145,185)(H,146,198)(H,147,180)(H,148,192)(H,149,181)(H,150,183)(H,151,187)(H,152,188)(H,153,193)(H,154,184)(H,155,196)(H4,127,128,131)(H4,129,130,132)/t53-,54-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,91+,92+/m1/s1

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InChIKey: FDQZTPPHJRQRQQ-NZPQQUJLSA-N

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Reference

PubChem CID: 91928523

NPASS: NPC329295

Source

Species Genus Family Order Class Phylum Kingdom Domain
Conus geographus Conus Conidae Neogastropoda Gastropoda Mollusca Metazoa Eukaryota

Properties Information

Molecule Weight: 3037.400999999993

TPSA: 1427.82

MolLogP: -0.7763500000000179

Number of H-Donors: 52

Number of H-Acceptors: 54

RingCount: 9

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit IC50 20.0 nM 10.1021/jm301056k
Homo sapiens Voltage-gated N-type calcium channel alpha-1B subunit IC50 40.0 nM 10.1021/jm301056k
None Unchecked IC50 0.034 nM 10.1016/j.bmcl.2013.01.025
None Unchecked IC50 0.045 nM 10.1016/j.bmc.2010.07.034
None Unchecked Inhibition 14.0 % 10.1016/j.bmcl.2013.01.025
None Unchecked Ki 0.028 nM 10.1016/j.bmcl.2013.01.025

Metabolism Information