Molecule ID: 5702546

IUPAC Name: [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate

Description: The molecule is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C37H40O9. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a TRPV1 agonist, a plant metabolite, a neurotoxin and an analgesic. It is a diterpenoid, an ortho ester, a tertiary alpha-hydroxy ketone, a member of phenols, a monomethoxybenzene, an organic heteropentacyclic compound, a carboxylic ester and an enone.

SMILES: C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2

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

InChI: InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 4.5