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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL448350
CHEMBL448350
Compound Name PHASEOLIN
ChEMBL Synonyms Phaseollin
Max Phase 0
Trade Names
Molecular Formula C20H18O4

Additional synonyms for CHEMBL448350 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc3[C@@H]4COc5cc(O)ccc5[C@@H]4Oc3c2C=C1
Standard InChI InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17 ...
Download InChI
Standard InChI Key LWTDZKXXJRRKDG-KXBFYZLASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL448350

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
322.4 322.1205 3.49 0 47.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.49 - 4.28 4.28 2 24 0.81

Structural Alerts

There are no structural alerts for CHEMBL448350

Compound Cross References

ChemSpider ChemSpider:LWTDZKXXJRRKDG-KXBFYZLASA-N
Wikipedia Phaseolin_(pterocarpan)

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL448350



ACToR 13401-40-6
BindingDB 50317438
Brenda 14888 120034
FDA SRS 8OHL7771FZ
IBM Patent System 44ACF1DD59AFC210BA2866CCD871445E
KEGG Ligand C10514
LipidMaps LMPK12070020
MolPort MolPort-039-338-239
Nikkaji J21.676C
PubChem 91572
PubChem: Thomson Pharma 163439047
SureChEMBL SCHEMBL33736
ZINC ZINC000000899892

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