conotoxin GI
(4S)-4-amino-5-[[(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-27-(2-amino-2-oxoethyl)-19-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-10-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontan-43-yl]amino]-5-oxopentanoic acid
Molecular Identity
conotoxin GI
(4S)-4-amino-5-[[(1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-27-(2-amino-2-oxoethyl)-19-carbamoyl-7-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-10-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo[22.14.7.029,33]pentatetracontan-43-yl]amino]-5-oxopentanoic acid
PubChem CID: 25084484
2D Structure
Properties
C55H80N20O18S4
Molecular Formula
1437.60
Molecular Weight
g/mol
1436.4842
Exact Mass
Da
-10.1
XLogP
Drug-like (Lipinski: < 5)
725
TPSA
May have limited oral absorption
20
H-Bond Donors
25
H-Bond Acceptors
2890
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(=O)NC2CSSCC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCCN=C(N)N)CC3=CN=CN3)CC4=CC(=CC=C4)O)CO)C(=O)N)C(=O)NC(C(=O)N5CCCC5C(=O)N1)CC(=O)N)NC(=O)C(CCC(=O)O)NIsomeric SMILES
SMILES: C[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC2=O)CCCN=C(N)N)CC3=CN=CN3)CC4=CC(=CC=C4)O)CO)C(=O)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)NC(=O)[C@H](CCC(=O)O)NSynonyms(12)
ALPHA-CONOTOXIN GIConotoxin GIConotoxin G IAlpha-GIRefChem:127803(4S)-4-amino-4-(((1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-7-(3-carbamimidamidopropyl)-19-carbamoyl-27-(carbamoylmethyl)-16-(hydroxymethyl)-13-((3-hydroxyphenyl)methyl)-10-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecaazatricyclo(22.14.7.0^(29,33))pentatetracontan-43-yl)carbamoyl)butanoic acid(4S)-4-amino-5-(((1R,7S,10S,13S,16S,19R,24R,27S,33S,36S,43R)-27-(2-amino-2-oxoethyl)-19-carbamoyl-7-(3-(diaminomethylideneamino)propyl)-16-(hydroxymethyl)-13-((3-hydroxyphenyl)methyl)-10-(1H-imidazol-5-ylmethyl)-36-methyl-2,5,8,11,14,17,25,28,34,37,44-undecaoxo-21,22,40,41-tetrathia-3,6,9,12,15,18,26,29,35,38,45-undecazatricyclo(22.14.7.029,33)pentatetracontan-43-yl)amino)-5-oxopentanoic acid76862-65-2GTPL3983SCHEMBL29503480C5655Q27074397
Data from PubChem (NCBI)
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