Molecule ID: 23583031

IUPAC Name: (1S,2S,6R,8S,9R,12S)-1-hydroxy-2,4,8,12-tetramethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-4,13(16)-dien-14-one

Description: The molecule is a terpene lactone that is 3,4,5,5a,6,7,7a,10,10a,10b-decahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-2-one substituted by a hydroxy group at position 10b and methyl groups at positions 3, 6, 9 and 10a. It is isolated from the West Indian gorgonian octocoral Pseudopterogorgia elisabethae and exhibits antitubercular and antimalarial activity. It has a role as a metabolite, an antimalarial and an antitubercular agent. It is a terpene lactone, an organic heterotetracyclic compound and a tertiary alcohol.

SMILES: CC1=C[C@H]2C[C@H](C)[C@H]3CC[C@H](C)C4=C3[C@@](O)(OC4=O)[C@@]2(C)C1

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

InChI: InChI=1S/C19H26O3/c1-10-7-13-8-12(3)14-6-5-11(2)15-16(14)19(21,22-17(15)20)18(13,4)9-10/h7,11-14,21H,5-6,8-9H2,1-4H3/t11-,12-,13-,14+,18-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 3.2