Molecule ID: 10919182

IUPAC Name: [(1R,2R,3R,4S,5S,7R,8R,9S,10R,11S,14R)-4,7,14-triacetyloxy-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] pyridine-3-carboxylate

Description: The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against urease. It has a role as a metabolite and an EC 3.5.1.5 (urease) inhibitor. It is an acetate ester, a bridged compound, a cyclic ether, a lactol and a tetracyclic diterpenoid. It derives from a nicotinic acid.

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(C)=O)[C@@H]1[C@H]3OC(=O)c1cccnc1

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

InChI: InChI=1S/C32H39NO11/c1-16(2)22-10-11-23(41-18(4)34)30-15-40-32(39,29(7,38)26(22)30)31(44-20(6)36)13-17(3)25(42-19(5)35)24(31)27(30)43-28(37)21-9-8-12-33-14-21/h8-12,14,17,22-27,38-39H,1,13,15H2,2-7H3/t17-,22+,23+,24+,25-,26-,27+,29-,30+,31+,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 168.0 Ų
- LogP: 2.2