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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1797131
CHEMBL1797131
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H44O

Additional synonyms for CHEMBL1797131 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[ ...
Download SMILES
Standard InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-1 ...
Download InChI
Standard InChI Key UCTLRSWJYQTBFZ-DDPQNLDTSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1797131

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
384.7 384.3392 7.31 5 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 9.22 9.22 0 28 0.53

Structural Alerts

There are 1 structural alerts for CHEMBL1797131. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UCTLRSWJYQTBFZ-DDPQNLDTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1797131



Brenda 43513 21561 43924 5120 10615
ChEBI 17759
ChemicalBook CB5165113
eMolecules 29541127 29549850 496758
FDA SRS BK1IU07GKF
Human Metabolome Database HMDB0000032
IBM Patent System 61DC7C796A41460237F2A5FB19C6257E
KEGG Ligand C01164
LipidMaps LMST01010069
Metabolights MTBLC17759
MolPort MolPort-003-929-774
Nikkaji J60.101B
PubChem 439423
PubChem: Thomson Pharma 16088349
Recon 7dhchsterol
Rhea 17759
SureChEMBL SCHEMBL3447
ZINC ZINC000003860325

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