Molecule ID: 11201309

IUPAC Name: (2R)-2-[(3S)-4-[(4S,4aS,5R,7aS,8R,8aR)-4,8a-dihydroxy-2,2,5,8-tetramethyl-4a,5,6,7,7a,8-hexahydrocyclopenta[f][1]benzofuran-4-yl]-3-methyl-4-oxobutyl]-3-methyl-2H-furan-5-one

Description: The molecule is a natural product found in Leucosceptrum canum. It has a role as a metabolite, an angiogenesis inhibitor and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a sesterterpenoid, an organic heterotricyclic compound, a terpene ketone, a terpene lactone, a butenolide, a tertiary alcohol and a tertiary alpha-hydroxy ketone.

SMILES: CC1=CC(=O)O[C@@H]1CC[C@H](C)C(=O)[C@@]1(O)C2=CC(C)(C)O[C@]2(O)[C@H](C)[C@H]2CC[C@@H](C)[C@@H]21

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

InChI: InChI=1S/C25H36O6/c1-13-7-9-17-16(4)25(29)19(12-23(5,6)31-25)24(28,21(13)17)22(27)14(2)8-10-18-15(3)11-20(26)30-18/h11-14,16-18,21,28-29H,7-10H2,1-6H3/t13-,14+,16-,17-,18-,21+,24-,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 2.5