ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL27768
CHEMBL27768
Compound Name
ChEMBL Synonyms 4Alpha-Phorbol 12,13-Dibutyrate | [3H]-Phorbol 12,13-Dibutyrate
Max Phase 0
Trade Names
Molecular Formula C28H40O8

Additional synonyms for CHEMBL27768 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C ...
Download SMILES
Standard InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6 ...
Download InChI
Standard InChI Key BQJRUJTZSGYBEZ-YVQNUNKESA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL27768

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
504.6 504.2723 2.63 7 130.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 1 8 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.15 - 4.46 4.46 0 36 0.36

Structural Alerts

There are 5 structural alerts for CHEMBL27768. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BQJRUJTZSGYBEZ-YVQNUNKESA-N
PubChem SID: 26756988

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL27768



ACToR 37558-16-0 61557-88-8
Brenda 111654 26021 44696 7520
ChEBI 17598
eMolecules 1935363 8294235
FDA SRS 67MX82CL58
IBM Patent System D54C00D9B301036CF16D2CE520212FDB
KEGG Ligand C03634
MolPort MolPort-023-277-082
Nikkaji J246.188I
PubChem 37783
Rhea 17598
SureChEMBL SCHEMBL162855
ZINC ZINC000004096162

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