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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL82446
CHEMBL82446
Compound Name AGOSTEROL A
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H52O8

Additional synonyms for CHEMBL82446 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](OC(=O)C)[C@ ...
Download SMILES
Standard InChI InChI=1S/C33H52O8/c1-17(2)9-12-25(37)18(3)23-10-11-24-22-15- ...
Download InChI
Standard InChI Key SUIRSZOPEPPNGJ-JGEDILIOSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL82446

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
576.8 576.3662 4.98 8 119.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 1 8 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.11 5.11 0 41 0.24

Structural Alerts

There are 4 structural alerts for CHEMBL82446. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SUIRSZOPEPPNGJ-JGEDILIOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL82446



Nikkaji J987.592A
PubChem 10348156
PubChem: Thomson Pharma 15359650
ZINC ZINC000049823344

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