Molecule ID: 16066751

IUPAC Name: (12R)-16-(2-aminoethyl)-9-hydroxy-1',3',6,6-tetramethylspiro[11-oxa-18-aza-6-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(13),2,7,9,15(19),16-hexaene-12,5'-imidazolidine]-2',4',14,20-tetrone

Description: The molecule is an alkaloid isolated from the marine sponge Neopetrosia exigua which acts as a potent inhibitor of indoleamine 2,3-dioxygenase.

SMILES: CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)CC[N+]4(C)C)C1=O

SELFIES: [C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@][Branch2][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch2][Ring1][N][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][Ring2][C][C][N][=C][NH1][C][=Ring1][Branch2][C][Ring1][=N][=O][C][C][N+1][Ring2][Ring1][Ring2][Branch1][C][C][C][C][Ring2][Ring2][C][=O]

InChI: InChI=1S/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+1/t25-/m1/s1

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: -0.1