Molecule ID: 49864133

IUPAC Name: (1R,2R,4R,6S,11R,12S,15S,18S,19R,20S,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone

Description: The molecule is a physalin with antimalarial and antitumour activities isolated from Physalis angulata. It has a role as an antimalarial, an antineoplastic agent, an antileishmanial agent, an apoptosis inducer and an immunosuppressive agent. It is an enone, a lactone, a physalin and an epoxy steroid.

SMILES: C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@]5([C@H]2C1=O)[C@@](O)(CC[C@H]1[C@H]4C[C@H]2O[C@]24CC=CC(=O)[C@]14C)C(=O)O[C@@]35C

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

InChI: InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25+,26+,27+,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: 0.1