Molecule ID: 25018458

IUPAC Name: 2-[(3S,6S,9S,12S,15S,21S)-3-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide

Description: The molecule is a homodetic cyclic peptide composed of L-alanyl, L-tryptophyl, L-threonyl, L-prolylglycyl, L-leucyl and L-asparaginyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.

SMILES: CC(C)C[C@@H]1N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](Cc2c[nH]c3ccccc23)N=C(O)[C@H](C)N=C(O)[C@H](CC(=N)O)N=C1O

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

InChI: InChI=1S/C35H49N9O9/c1-17(2)12-23-32(50)42-25(14-27(36)46)31(49)39-18(3)30(48)41-24(13-20-15-37-22-9-6-5-8-21(20)22)33(51)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)38-16-28(47)40-23/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,52)(H,39,49)(H,40,47)(H,41,48)(H,42,50)(H,43,51)/t18-,19+,23-,24-,25-,26-,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 274.0 Ų
- LogP: -0.4