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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1980535
CHEMBL1980535
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C39H50O7

Additional synonyms for CHEMBL1980535 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(=C\C=C\C=C\C=C(/C)\C=C\2/OC(=O ...
Download SMILES
Standard InChI InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25- ...
Download InChI
Standard InChI Key UYRDHEJRPVSJFM-VSWVFQEASA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1980535

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
630.8 630.3557 7.21 8 105.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 2 7 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.62 4.62 0 46 0.13

Structural Alerts

There are 21 structural alerts for CHEMBL1980535. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UYRDHEJRPVSJFM-VSWVFQEASA-N
PubChem SID: 518143

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1980535



DrugBank DB03001
EPA CompTox Dashboard DTXSID20903948
LipidMaps LMPR01070007
Nikkaji J2.154.700J J629.803F J413.116I
PubChem 5289155
PubChem: Thomson Pharma 16470373
SureChEMBL SCHEMBL135779
ZINC ZINC000073240896

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