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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL445978
CHEMBL445978
Compound Name PECTOLINARIN
ChEMBL Synonyms Pectolinarin
Max Phase 0
Trade Names
Molecular Formula C29H34O15

Additional synonyms for CHEMBL445978 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2=CC(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[ ...
Download SMILES
Standard InChI InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18 ...
Download InChI
Standard InChI Key DUXQKCCELUKXOE-CBBZIXHGSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL445978

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
622.6 622.1898 -0.17 8 223.28 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
15 7 3 15 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.09 - -.39 -1.73 2 44 0.2

Structural Alerts

There are 5 structural alerts for CHEMBL445978. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DUXQKCCELUKXOE-CBBZIXHGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL445978



ACToR 28978-02-1
eMolecules 4786828
Mcule MCULE-2177392045
MolPort MolPort-000-760-833
Nikkaji J17.304E
PubChem 168849
PubChem: Thomson Pharma 14936539
SureChEMBL SCHEMBL14916947
ZINC ZINC49823152

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