Molecule ID: 10743150

IUPAC Name: 3-[[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one

Description: The molecule is a diterpenoid isolated from Sesquicillium candelabrum and has been shown to act as 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 cyclic ether, a diterpenoid, an organic heterotricyclic compound, a tertiary alcohol, a secondary alcohol, a member of 4-pyranones and a ketene acetal.

SMILES: C=C1CC[C@@H]2[C@](C)(CC[C@H]3O[C@@H](C(C)(C)O)[C@@H](O)C[C@@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O

SELFIES: [C][=C][C][C][C@@H1][C@][Branch1][C][C][Branch2][Ring1][O][C][C][C@H1][O][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Branch1][C][O][C][C@@][Ring1][S][Ring1][O][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/C28H42O6/c1-15-9-10-21-27(6,19(15)13-18-23(30)16(2)17(3)33-25(18)32-8)12-11-22-28(21,7)14-20(29)24(34-22)26(4,5)31/h19-22,24,29,31H,1,9-14H2,2-8H3/t19-,20+,21-,22-,24-,27-,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 85.2 Ų
- LogP: 4.5