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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1080779
CHEMBL1080779
Compound Name CLINOPODIC ACID C
ChEMBL Synonyms Clinopodic Acid C
Max Phase 0
Trade Names
Molecular Formula C27H22O12

Additional synonyms for CHEMBL1080779 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc3O[C@H]([C@H](O ...
Download SMILES
Standard InChI InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)3 ...
Download InChI
Standard InChI Key KPKHMGUZUPELJC-RXYMDKBQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1080779

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
538.5 538.1111 2.73 8 200.28 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 6 2 12 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.38 - .63 -4.13 3 39 0.14

Structural Alerts

There are 11 structural alerts for CHEMBL1080779. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KPKHMGUZUPELJC-RXYMDKBQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1080779



BindingDB 50310832
Brenda 78020
Nikkaji J2.768.163H J2.821.084A
PubChem 44254596
PubChem: Thomson Pharma 85289314
ZINC ZINC000049774978

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