Molecule ID: 70697804

IUPAC Name: [(3R,4S,5S,6R,7R,9S,11R,12S,13S,15R,16S,17S,18R,20S,21S,24E,26Z,28R)-3,4,16,17-tetrahydroxy-15-(hydroxymethyl)-3,6,20-trimethyl-23-oxo-9-phenyl-8,10,14,22,34-pentaoxaoctacyclo[27.2.2.15,9.04,11.07,12.07,18.013,15.017,21]tetratriaconta-24,26-dien-28-yl] benzoate

Description: The molecule is a diterpenoid of the class of daphnane-type terpenes. Isolated from Trigonostemon reidioides, it exhibits cytotoxicity against various cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a diterpenoid, an ortho ester, an epoxide and a terpene lactone.

SMILES: C[C@@H]1[C@@H]2O[C@@]3(c4ccccc4)O[C@@H]4[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@@]6(O)[C@@H](C[C@H](C)[C@@H]6OC(=O)/C=C/C=C\[C@H](OC(=O)c6ccccc6)C6CCC(CC6)C[C@@](C)(O)[C@@]42O)[C@]51O3

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

InChI: InChI=1S/C46H54O13/c1-25-22-32-43(52)35(25)55-33(48)17-11-10-16-31(54-39(49)29-12-6-4-7-13-29)28-20-18-27(19-21-28)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-14-8-5-9-15-30/h4-17,25-28,31-32,34-38,40,47,50-53H,18-24H2,1-3H3/b16-10-,17-11+/t25-,26+,27?,28?,31-,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: 4.3