ω-Agatoxin IVA

Chemical Information
Agatoxins are a class of chemically diverse polyamine and peptide toxins which are isolated from the venom of various spiders, in particular the North American funnel-web spider (Agelenopsis aperta), after which agatoxins are named. omega-Agatoxins are subdivided in four classes based on their primary structures, biochemical properties and calcium channels specificity. They block the calcium channels in the presynaptic terminals of the neuromuscular junction in insects and vertebrates. (L1024)
| CAS Number | 145017-83-0 |
| PubChem CID | 56841669 |
| IUPAC Name | (4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(1R,1aS,4S,7R,10S,13S,16S,22S,25S,28R,31S,34R,39R,42S,48S,57S,60S,63R,66S,72S,75S,78S,81S,84S,87R,92R,95S)-87-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-60,78-bis(4-aminobutyl)-25-(2-amino-2-oxoethyl)-4,13,84-tris[(2S)-butan-2-yl]-1a,66,95-tris(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-75-(carboxymethyl)-22,48-bis[(1R)-1-hydroxyethyl]-10-(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-57-(1H-indol-3-ylmethyl)-81-methyl-16-(2-methylsulfanylethyl)-2,2a,5,5a,8,11,12a,14,17,20,23,26,29,32,41,47,50,53,56,59,62,65,68,71,74,77,80,83,86,93,96,99-dotriacontaoxo-8a,9a,14a,15a,36,37,89,90-octathia-a,3,3a,6,6a,9,11a,12,15,18,21,24,27,30,33,40,46,49,52,55,58,61,64,67,70,73,76,79,82,85,94,97-dotriacontazapentacyclo[61.43.4.47,28.239,92.042,46]hexadecahectane-34-carbonyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid |
| Molecular Formula | C217H360N68O60S10 |
| Molecular Weight | 5202 |
| XLogP | -20.7 |
| Topological Polar Surface Area | 2320 |
| Hydrogen Bond Donor Count | 74 |
| Hydrogen Bond Acceptor Count | 81 |
| Rotatable Bond Count | 111 |
| Heavy Atom Count | 355 |
| Formal Charge | 0 |
| Complexity | 12500 |
| Property | Value |
|---|---|
| Molecular Weight | 5202 |
| XLogP3 | -20.7 |
| Hydrogen Bond Donor Count | 74 |
| Hydrogen Bond Acceptor Count | 81 |
| Rotatable Bond Count | 111 |
| Exact Mass | 5200.4483423 |
| Monoisotopic Mass | 5198.4416327 |
| Topological Polar Surface Area | 2320 Ų |
| Heavy Atom Count | 355 |
| Formal Charge | 0 |
| Complexity | 12500 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 46 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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