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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL51483
CHEMBL51483
Compound Name GOSSYPOL
ChEMBL Synonyms (-)-Gossypol | Gossypol
Max Phase 0
Trade Names
Molecular Formula C30H30O8

Additional synonyms for CHEMBL51483 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c ...
Download SMILES
Standard InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-3 ...
Download InChI
Standard InChI Key QBKSWRVVCFFDOT-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL51483

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
518.6 518.1941 6.59 5 155.52 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 6 3 8 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.15 - 5.42 4.8 4 38 0.13

Structural Alerts

There are 9 structural alerts for CHEMBL51483. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QBKSWRVVCFFDOT-UHFFFAOYSA-N
PubChem SID: 104171302 SID: 106063 SID: 11112318 SID: 11114252 SID: 124882242 SID: 124882244 SID: 124882245 SID: 124882246 SID: 144203985 SID: 170466800 SID: 26747182 SID: 26747183 SID: 26752256 SID: 26752257 SID: 50104971 SID: 8139932 SID: 90341416
Wikipedia Gossypol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL51483



ACToR 90141-22-3 303-45-7 20300-26-9 40112-23-0 12542-36-8
BindingDB 23223 46555
Brenda 1825 6331 26565 194493 6332
DrugBank DB13044
DrugCentral 1328
eMolecules 538892
EPA CompTox Dashboard DTXSID5023110
Guide to Pharmacology 4204
Human Metabolome Database HMDB40723
IBM Patent System DE3B846C3466F5E952C70858897FB0F4
KEGG Ligand C07667
LINCS LSM-6229
LipidMaps LMPR0103330002
Mcule MCULE-2539927675
MolPort MolPort-003-665-510
Nikkaji J126.059F J2.536.109A J21.393D J2.536.108C
PubChem 3503
PubChem: Drugs of the Future 12013187
PubChem: Thomson Pharma 14811578
Selleck Gossypol
SureChEMBL SCHEMBL3939
ZINC ZINC000003775575

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