General Information of the Compound
| Compound ID |
CP0395593
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| Compound Name |
(1R,4S,8R,10S,13S,16S,19S,22S,25R,30R,33S,36S,39S,42S,45S,47R,51S,54R,57S,60S,63R,68R,71S,74S,78R,80S,86S,89S)-68-amino-36,71-bis(4-aminobutyl)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-22,51-bis(2-amino-2-oxoethyl)-33,60-bis(3-carbamimidamidopropyl)-8,47,78-trihydroxy-13,39-bis[(1R)-1-hydroxyethyl]-4,16,57,74,86,89-hexakis(hydroxymethyl)-19,42-bis[(4-hydroxyphenyl)methyl]-2,5,11,14,17,20,23,32,35,38,41,44,50,53,56,59,62,69,72,75,81,84,87,90,97-pentacosaoxo-27,28,65,66,93,94-hexathia-3,6,12,15,18,21,24,31,34,37,40,43,49,52,55,58,61,70,73,76,82,85,88,91,96-pentacosazahexacyclo[52.37.4.225,63.06,10.045,49.076,80]heptanonacontane-30-carboxamide
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| Synonyms |
92078-76-7
CA669FO97Q
Conus geographus toxin
GTPL2535
LS-187069
Snx 124
UNII-CA669FO97Q
omega Cgtx
omega Conus geographus toxin
omega-Cgtx
omega-Cgtx gvia
omega-Conopeptide gvia
omega-Conotoxin G VIA (reduced)
omega-Ctx
omega-conotoxin GVIA
toxin, omega-Conus geographus
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| Structure |
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| Formula |
C120H182N38O43S6
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| Molecular Weight |
3037.401
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N4C[C@H](O)C[C@H]4C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
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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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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound