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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL71893
CHEMBL71893
Compound Name ABIETIC ACID
ChEMBL Synonyms Abietic Acid
Max Phase 0
Trade Names
Molecular Formula C20H30O2

Additional synonyms for CHEMBL71893 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
Standard InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3) ...
Download InChI
Standard InChI Key RSWGJHLUYNHPMX-ONCXSQPRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL71893

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
302.5 302.2246 5.09 2 37.29 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.64 - 6.09 3.37 0 22 0.77

Structural Alerts

There are no structural alerts for CHEMBL71893

Compound Cross References

ChemSpider ChemSpider:RSWGJHLUYNHPMX-ONCXSQPRSA-N
PubChem SID: 144205939 SID: 29218031 SID: 86409
Wikipedia Abietic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL71893



BindingDB 50442901
Brenda 169638 3524 147849
ChEBI 28987
eMolecules 6882806 30079519
EPA CompTox Dashboard DTXSID7022047
FDA SRS V3DHX33184
IBM Patent System B885019B125B33B8EAF017DABAD4E264
KEGG Ligand C06087
LipidMaps LMPR0104050001
Metabolights MTBLC28987
MolPort MolPort-002-507-350
Nikkaji J10.135D
NMRShiftDB 20191826
PDBe A9H
PubChem 10569
PubChem: Thomson Pharma 16889676
SureChEMBL SCHEMBL28888
ZINC ZINC000002267806

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