Molecule ID: 11638999

IUPAC Name: (2S,7S,10R)-15,16-dihydroxy-2,6,6,10-tetramethyl-12-oxatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),13,15,17-tetraene-14-carbaldehyde

Description: The molecule is a meroterpenoid isolated from the marine sponge Aka coralliphaga and has been shown to exhibit inhibitory activity against phosphatidylinositol-3-OH kinase. It has a role as a metabolite and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a meroterpenoid, an organic heterotetracyclic compound, a polyphenol, an aldehyde and a cyclic ether.

SMILES: C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)c2c1oc1c(C=O)c(O)c(O)cc21

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

InChI: InChI=1S/C22H28O4/c1-12-6-7-16-21(2,3)8-5-9-22(16,4)17-13-10-15(24)18(25)14(11-23)20(13)26-19(12)17/h10-12,16,24-25H,5-9H2,1-4H3/t12-,16+,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 70.7 Ų
- LogP: 6.4