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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL161015
CHEMBL161015
Compound Name AILANTHONE
ChEMBL Synonyms Ailanthone
Max Phase 0
Trade Names
Molecular Formula C20H24O7

Additional synonyms for CHEMBL161015 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)C[C@H]4C(=C)[ ...
Download SMILES
Standard InChI InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26- ...
Download InChI
Standard InChI Key WBBVXGHSWZIJST-RLQYZCPESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL161015

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
376.4 376.1522 0.09 0 113.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.85 - -.19 -.19 0 27 0.41

Structural Alerts

There are 5 structural alerts for CHEMBL161015. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WBBVXGHSWZIJST-RLQYZCPESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL161015



ACToR 981-15-7
ChEBI 2522
KEGG Ligand C08747
MolPort MolPort-020-005-966
Nikkaji J21.167B
PubChem 72965
SureChEMBL SCHEMBL10734384
ZINC ZINC000004097776

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