PPAHV   Click here for help

GtoPdb Ligand ID: 2490

Synonyms: phorbol-12-phenylacetate-13-acetate-20-homovanillate
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 165.89
Molecular weight 688.29
XLogP 3.04
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1O)CC(=O)OCC1=CC2C3C(C3(OC(=O)C)C(C(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C)OC(=O)Cc1ccccc1)(C)C
Isomeric SMILES COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)Cc1ccccc1)(C)C
InChI InChI=1S/C39H44O11/c1-21-14-30-37(45,34(21)44)19-26(20-48-31(42)18-25-12-13-28(41)29(16-25)47-6)15-27-33-36(4,5)39(33,50-23(3)40)35(22(2)38(27,30)46)49-32(43)17-24-10-8-7-9-11-24/h7-16,22,27,30,33,35,41,45-46H,17-20H2,1-6H3/t22-,27+,30-,33-,35-,37-,38-,39-/m1/s1
InChI Key OGRGWTXWAZBJKF-JXWJAAHMSA-N
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InChI standard identifier Download
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Molecular structure representations generated using Open Babel