Molecule ID: 46242512

IUPAC Name: [(1S,2R,5R,6R,7S,8R,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] (E)-3-phenylprop-2-enoate

Description: The molecule is a guaiane sesquiterpenoid that is isolated from the bark of Phyllanthus engleri, a plant native to Tanzania and Zimbabwe. It acts as a potent and specific inhibitor of renal cancer cell growth. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, a cinnamate ester and a glycolate ester.

SMILES: CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1

SELFIES: [C][C][Branch1][C][C][C@@][C][C@@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][O][C@@][Branch1][C][C][Branch1][Ring2][O][Ring1][O][C@@H1][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C26H34O6/c1-16(2)26-14-20(30-22(29)15-27)25(4,32-26)19-12-10-17(3)23(19)24(26)31-21(28)13-11-18-8-6-5-7-9-18/h5-9,11,13,16-17,19-20,23-24,27H,10,12,14-15H2,1-4H3/b13-11+/t17-,19-,20-,23-,24+,25+,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 82.1 Ų
- LogP: 4.8