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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL288040
CHEMBL288040
Compound Name (+)-ABSCISIC ACID
ChEMBL Synonyms (+)-Abscisic Acid
Max Phase 0
Trade Names
Molecular Formula C15H20O4

Additional synonyms for CHEMBL288040 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C\C(=O)O)\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C
Standard InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9- ...
Download InChI
Standard InChI Key JLIDBLDQVAYHNE-YKALOCIXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL288040

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
264.3 264.1362 2.16 3 74.59 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.87 - 1.9 -.7 0 19 0.61

Structural Alerts

There are 7 structural alerts for CHEMBL288040. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JLIDBLDQVAYHNE-YKALOCIXSA-N
Wikipedia Abscisic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL288040



ACToR 21293-29-8
Atlas ABA
Brenda 13088 35100 101247 37981 139439 125227 169550 157009 1748 166206
CarotenoidDB CA00868
ChEBI 2365
eMolecules 901318 474248
EPA CompTox Dashboard DTXSID0036766
FDA SRS 72S9A8J5GW
KEGG Ligand C06082
Metabolights MTBLC2365
MolPort MolPort-003-925-024
Nikkaji J9.144H
PDBe A8S
PubChem 5280896
PubChem: Thomson Pharma 15095208
SureChEMBL SCHEMBL33612
ZINC ZINC000004492870

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