Molecule ID: 24939147

IUPAC Name: (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13R,16S)-12,16-dihydroxy-3',5,6',9-tetramethylidenespiro[3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane-13,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan]-2',4,8'-trione

Description: The molecule is a sesquiterpene lactone isolated from the whole plants of Ainsliaea macrocephala; exhibits inhibitory activity against production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a spiro compound and a sesquiterpene lactone.

SMILES: C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@@]4(O)[C@]3(O)CC[C@]43C(=O)C[C@H]4C(=C)CC[C@H]5C(=C)C(=O)O[C@@H]5[C@H]43)C(=C)CC[C@@H]12

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

InChI: InChI=1S/C30H34O7/c1-13-5-7-17-15(3)26(32)36-24(17)22-19(13)11-21(31)28(22)9-10-29(34)23-20(12-30(28,29)35)14(2)6-8-18-16(4)27(33)37-25(18)23/h17-20,22-25,34-35H,1-12H2/t17-,18-,19-,20-,22-,23-,24-,25-,28+,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 1.7