Molecule ID: 6474968

IUPAC Name: [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (3E,5E)-deca-3,5-dienoate

Description: The molecule is a phorbol ester that consists of 12-deoxyphorbol esterified at position 13 by deca-3,5-dienoic acid (the 3E,5E stereoisomer). It is obtained from the leaves and stems of Excoecaria agallocha and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a phorbol ester, a primary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.

SMILES: CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C

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

InChI: InChI=1S/C30H42O6/c1-6-7-8-9-10-11-12-13-24(32)36-29-16-20(3)30(35)22(25(29)27(29,4)5)15-21(18-31)17-28(34)23(30)14-19(2)26(28)33/h9-12,14-15,20,22-23,25,31,34-35H,6-8,13,16-18H2,1-5H3/b10-9+,12-11+/t20-,22+,23-,25-,28-,29+,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 3.8