PHORBOL MYRISTATE ACETATE

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Synonyms
Status
Molecule Category Free-form
UNII NI40JAQ945
EPA CompTox DTXSID5023798

Structure

InChI Key PHEDXBVPIONUQT-RGYGYFBISA-N
Smiles CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChI
InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H56O8
Molecular Weight 616.84
AlogP 5.75
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 130.36
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - -6.35-19.61
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
9.5 - - 1.8-6.4 -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
9.5-290 - - 0.8 -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC eta subfamily
9.5 - - 0.45 -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC iota subfamily
9.5 - - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
9.5 - - - -
Enzyme Oxidoreductase
10 - - - -
Other cytosolic protein
82 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Chikungunya virus
2.9-2.9 - - - -
Electrophorus electricus
- - - - 19.61
Equus caballus
- - - -
Homo sapiens
0.45-290 - - 0.45-6.4 18.3-21.3
Human immunodeficiency virus 1
0.9 - - - -
Human immunodeficiency virus type 2 (ISOLATE ROD)
0.7 - - - -
Mus musculus
0.85 0.79-10 - 0.59
Oryctolagus cuniculus
- 15 - - -
Photinus pyralis
10 - - - -

Related Entries

Cross References

Resources Reference
CAS NUMBER 16561-29-8
ChEBI 37537
ChEMBL CHEMBL279115
FDA SRS NI40JAQ945
Guide to Pharmacology 2341
KEGG C05151
SureChEMBL SCHEMBL115567
ZINC ZINC000008214783
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