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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL510275
CHEMBL510275
Compound Name METHYLLYCACONITINE
ChEMBL Synonyms Methyllycaconitine | [3H]-MLA | Methyllycanonitine
Max Phase 0
Trade Names
Molecular Formula C37H50N2O10

Additional synonyms for CHEMBL510275 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C[C@]2(COC(=O)c3ccccc3N4C(=O)C[C@H](C)C4=O)CC[C@H](OC)[C ...
Download SMILES
Standard InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11- ...
Download InChI
Standard InChI Key XLTANAWLDBYGFU-BVFBBISOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL510275

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
682.8 682.3465 0.1 10 144.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 2 2 12 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.18 5.53 1.31 1.3 1 49 0.26

Structural Alerts

There are 2 structural alerts for CHEMBL510275. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XLTANAWLDBYGFU-BVFBBISOSA-N
Wikipedia Methyllycaconitine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL510275



PubChem 44575473
ZINC ZINC000169304050

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