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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL170518
CHEMBL170518
Compound Name PROSTRATIN
ChEMBL Synonyms Prostratin | 12-Deoxyphorbol-13-Acetate
Max Phase 0
Trade Names
Molecular Formula C22H30O6

Additional synonyms for CHEMBL170518 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1C[C@]2(OC(=O)C)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H]( ...
Download SMILES
Standard InChI InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15- ...
Download InChI
Standard InChI Key BOJKFRKNLSCGHY-HXGSDTCMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL170518

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
390.5 390.2042 0.82 3 104.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.4 - 2.63 2.63 0 28 0.49

Structural Alerts

There are 5 structural alerts for CHEMBL170518. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BOJKFRKNLSCGHY-HXGSDTCMSA-N
Wikipedia Prostratin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL170518



ChEBI 69818
eMolecules 6883956 30497425
IBM Patent System 5776A37EAF42492E478FCD5431BAA3FF
LINCS LSM-4888
Metabolights MTBLC69818
MolPort MolPort-006-395-783
Nikkaji J19.621E
PubChem 454217
PubChem: Thomson Pharma 50099161
SureChEMBL SCHEMBL344837
ZINC ZINC000003915682

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/BOJKFRKNLSCGHY-HXGSDTCMSA-N spacer
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