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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL317990
CHEMBL317990
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H37NO8

Additional synonyms for CHEMBL317990 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CC[C@H](O)[C@@]2(C)[C@H]1[C@H](O)[C@H](OC(=O)NCCO)[C@@ ...
Download SMILES
Standard InChI InChI=1S/C23H37NO8/c1-7-20(4)12-14(27)23(30)21(5)13(26)8-9-1 ...
Download InChI
Standard InChI Key WKYLFWLYTYQIHI-LKMRROBQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL317990

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
455.6 455.2519 0.68 4 145.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.89 - 1.62 1.62 0 32 0.39

Structural Alerts

There are 6 structural alerts for CHEMBL317990. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WKYLFWLYTYQIHI-LKMRROBQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL317990



BindingDB 50052142
IBM Patent System BA2C93B8B1094F8E93FEF455DAFB9F7A
PubChem 10742399
PubChem: Thomson Pharma 15778731
SureChEMBL SCHEMBL8639799
ZINC ZINC000003777035

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