Molecule ID: 11814278

IUPAC Name: [(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-7,14-diacetyloxy-4-butanoyloxy-8,9-dihydroxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[6.6.2.01,10.03,7]hexadec-12-en-2-yl] benzoate

Description: The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a butyrate ester, a tetracyclic diterpenoid, a benzoate ester, an acetate ester, a cyclic ether, a bridged compound and a lactol.

SMILES: C=C(C)[C@H]1C=C[C@@H](OC(C)=O)[C@]23CO[C@](O)([C@@](C)(O)[C@H]12)[C@@]1(OC(C)=O)C[C@H](C)[C@H](OC(=O)CCC)[C@@H]1[C@H]3OC(=O)c1ccccc1

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

InChI: InChI=1S/C35H44O11/c1-8-12-26(38)44-28-20(4)17-34(46-22(6)37)27(28)30(45-31(39)23-13-10-9-11-14-23)33-18-42-35(34,41)32(7,40)29(33)24(19(2)3)15-16-25(33)43-21(5)36/h9-11,13-16,20,24-25,27-30,40-41H,2,8,12,17-18H2,1,3-7H3/t20-,24+,25+,27+,28-,29-,30+,32-,33+,34+,35+/m0/s1

Molecular Properties:
- Polar Surface Area: 155.0 Ų
- LogP: 4.1