Molecule ID: 70697750

IUPAC Name: [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-2,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-4-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 an acetate ester, a benzoate ester, a tetracyclic diterpenoid, a cyclic ether, a cyclic ketone and a tertiary alpha-hydroxy ketone.

SMILES: CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C(=O)[C@@]3(C)OC(C)(C)[C@@H](C=C[C@H]1OC(C)=O)[C@H]23

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

InChI: InChI=1S/C33H40O11/c1-17-15-33(39)24(25(17)43-28(37)21-11-9-8-10-12-21)27(42-20(4)36)32(16-40-18(2)34)23(41-19(3)35)14-13-22-26(32)31(7,29(33)38)44-30(22,5)6/h8-14,17,22-27,39H,15-16H2,1-7H3/t17-,22-,23+,24+,25-,26-,27+,31-,32+,33+/m0/s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 2.9