Molecule ID: 6918568

IUPAC Name: [(1S,2S,4aR,5R,8aR)-5-[(2-methoxy-5,6-dimethyl-4-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate

Description: The molecule is a pyranone diterpenoid isolated from Nalanthamala and Chaunopycnis alba and has been shown to be a blocker of the voltage-gated potassium channel Kv1.3 It has a role as a metabolite and a potassium channel blocker. It is a diterpenoid, an enol ether, an ortho-fused bicyclic hydrocarbon, an acetate ester, a member of 4-pyranones and a ketene acetal.

SMILES: C=C1CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O

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

InChI: InChI=1S/C30H44O5/c1-18(2)11-10-15-30(8)25-13-12-19(3)24(29(25,7)16-14-26(30)35-22(6)31)17-23-27(32)20(4)21(5)34-28(23)33-9/h11,24-26H,3,10,12-17H2,1-2,4-9H3/t24-,25-,26+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 61.8 Ų
- LogP: 6.7