4α-PDH   Click here for help

GtoPdb Ligand ID: 4105

Synonyms: 4α-phorbol 12,13-dihexanoate
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 130.36
Molecular weight 560.33
XLogP 3.92
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)CCCCC)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
Isomeric SMILES CCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCCCC)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO
InChI InChI=1S/C32H48O8/c1-7-9-11-13-24(34)39-28-20(4)31(38)22(16-21(18-33)17-30(37)23(31)15-19(3)27(30)36)26-29(5,6)32(26,28)40-25(35)14-12-10-8-2/h15-16,20,22-23,26,28,33,37-38H,7-14,17-18H2,1-6H3/t20-,22+,23-,26-,28-,30+,31-,32-/m1/s1
InChI Key XGPRSRGBAHBMAF-QYSBVNMQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,2S,6S,10S,11R,13S,14R,15R)-14-(hexanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl hexanoate
Synonyms Click here for help
4α-phorbol 12,13-dihexanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL490470
GtoPdb PubChem SID 178100928
PubChem CID 42638006
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