Molecule ID: 86289587

IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide

Description: The molecule is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising leucyl, lysyl, leucyl, lysyl, seryl, isoleucyl, valyl, seryl, tryptophyl, alanyl, lysyl, lysyl, valyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa basalis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.

SMILES: CC[C@H](C)[C@H](N=C(O)[C@H](CO)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCCN)N=C(O)[C@@H](N)CC(C)C)C(O)=N[C@H](C(O)=N[C@@H](CO)C(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](C)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CCCCN)C(O)=N[C@H](C(O)=N[C@@H](CC(C)C)C(=N)O)C(C)C)C(C)C

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch1][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Branch2][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Ring2][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=N][O][C][Branch1][C][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C78H138N20O16/c1-14-47(12)64(98-75(111)61(41-100)94-70(106)55(29-19-23-33-81)90-73(109)58(37-44(6)7)92-69(105)54(28-18-22-32-80)88-67(103)51(83)35-42(2)3)78(114)97-63(46(10)11)77(113)95-60(40-99)74(110)93-59(38-49-39-85-52-26-16-15-25-50(49)52)72(108)86-48(13)66(102)87-53(27-17-21-31-79)68(104)89-56(30-20-24-34-82)71(107)96-62(45(8)9)76(112)91-57(65(84)101)36-43(4)5/h15-16,25-26,39,42-48,51,53-64,85,99-100H,14,17-24,27-38,40-41,79-83H2,1-13H3,(H2,84,101)(H,86,108)(H,87,102)(H,88,103)(H,89,104)(H,90,109)(H,91,112)(H,92,105)(H,93,110)(H,94,106)(H,95,113)(H,96,107)(H,97,114)(H,98,111)/t47-,48-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1

Molecular Properties:
- Polar Surface Area: 608.0 Ų
- LogP: 0.5