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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL238628
CHEMBL238628
Compound Name ALPINUMISOFLAVONE
ChEMBL Synonyms Alpinum Isoflavone | Alpinumisoflavone
Max Phase 0
Trade Names
Molecular Formula C20H16O5

Additional synonyms for CHEMBL238628 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2cc3OC=C(C(=O)c3c(O)c2C=C1)c4ccc(O)cc4
Standard InChI InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)1 ...
Download InChI
Standard InChI Key RQAMSFTXEFSBPK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL238628

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
336.3 336.0998 3.17 1 75.99 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.28 - 4.91 3.78 2 25 0.84

Structural Alerts

There are 3 structural alerts for CHEMBL238628. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RQAMSFTXEFSBPK-UHFFFAOYSA-N
Wikipedia Alpinumisoflavone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL238628



ACToR 34086-50-5
BindingDB 50200542
Brenda 155339
ChEBI 69746
EPA CompTox Dashboard DTXSID00187683
FDA SRS 6Q33HOF94Z
IBM Patent System C8528AEA42227924BE210BD31BB50601
LipidMaps LMPK12050202
Metabolights MTBLC69746
MolPort MolPort-003-804-185
Nikkaji J19.733E
NMRShiftDB 20146192
PubChem 5490139
PubChem: Thomson Pharma 15249334
SureChEMBL SCHEMBL571695
ZINC ZINC000014417338

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