Crabrolin
Basic information
- CAS
93207-22-8- Standard SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)CC- InChIKey
QSXDPLQPNHGARA-KZQGOEDHSA-N- Molecular formula
- C74H130N18O14
- Average molar mass
- 1,495.9 g/mol
- Monoisotopic mass
- 1,495.00139089
Overview
Crabrolin has been reported in Vespa crabro with data available.
Names & identifiers
- Preferred name
- Crabrolin
- IUPAC
- (2S)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
- English name
- crabrolin
- Molecular formula
- C74H130N18O14
- Molecular weight
- 1495.94
Names & synonyms
Crabrolin93207-22-8Phe-leu-pro-leu-ile-leu-arg-lys-ile-val-thr-ala-leunh2DTXSID40239337Mast cell degranulating peptide HR II (vespa orientalis), 7-L-arginine-9-L-isoleucine-11-L-threonine-12-L-alanine-13-de-L-leucine-RefChem:128372DTXCID60161828(2S)-N-((2S)-1-(((2S,3S)-1-(((2S)-1-(((2S)-1-(((2S)-6-amino-1-(((2S,3S)-1-(((2S)-1-(((2S,3R)-1-(((2S)-1-(((2S)-1-amino-4-methyl-1-oxopentan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-1-oxohexan-2-yl)amino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-3-methyl-1-oxopentan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1-((2S)-2-(((2S)-2-amino-3-phenylpropanoyl)amino)-4-methylpentanoyl)pyrrolidine-2-carboxamideorb2942777SCHEMBL29599270HY-P10681TP3099
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Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 520 Ų
- Hydrogen bond donors
- 17
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 48
- Heavy atoms
- 106
- Formal charge
- 0
- Complexity
- 2,890
Physicochemical properties
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 13.35 · 13.35±0.46(Predicted)
Chemistry & industry
Applications
UsesCrabrolin is a tridecapeptide that can be extracted from the venom of the European hornet (Vespa crabro). Crabrolin shows MIC/MBC of 2/2, 16/64, 4/8 μM, for S. aureus (NCTC 10788), MRSA (NCTC 12493) and E. faecium (NTCC 12697), respectively[1].
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Compound notes
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