Molecule ID: 70697777

IUPAC Name: [(12R,16S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(E)-non-1-enyl]-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (E)-3-phenylprop-2-enoate

Description: The molecule is a diterpenoid isolated from the leaves of Daphne mucronata and exhibits anti-tumour and anti-metastatic activities. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diterpenoid, an organic heterohexacyclic compound, an epoxide, a cinnamate ester, a triol and a bridged compound. It derives from a trans-cinnamic acid.

SMILES: C=C(C)[C@@]12OC3(/C=C/CCCCCCC)O[C@@H]1C1C4OC4(CO)C(O)C4(O)CC(C)=CC4C1(O3)C(C)C2OC(=O)/C=C/c1ccccc1

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

InChI: InChI=1S/C39H50O9/c1-6-7-8-9-10-11-15-20-37-46-33-30-32-36(23-40,45-32)34(42)35(43)22-25(4)21-28(35)39(30,48-37)26(5)31(38(33,47-37)24(2)3)44-29(41)19-18-27-16-13-12-14-17-27/h12-21,26,28,30-34,40,42-43H,2,6-11,22-23H2,1,3-5H3/b19-18+,20-15+/t26?,28?,30?,31?,32?,33-,34?,35?,36?,37?,38+,39?/m1/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 6.0