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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL393912
CHEMBL393912
Compound Name
ChEMBL Synonyms 10-deacetylbaccatin III | 10-deacetylbaccatine III
Max Phase 0
Trade Names
Molecular Formula C29H36O10

Additional synonyms for CHEMBL393912 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c ...
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Standard InChI InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6 ...
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Standard InChI Key YWLXLRUDGLRYDR-ZHPRIASZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL393912

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
544.6 544.2308 0.36 5 159.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 4 1 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.5 - .16 .16 1 39 0.3

Structural Alerts

There are 3 structural alerts for CHEMBL393912. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YWLXLRUDGLRYDR-ZHPRIASZSA-N
Wikipedia 10-Deacetylbaccatin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL393912



ChEBI 18193
eMolecules 537271 29543019 36752583
FDA SRS 4K6EWW2Z45
KEGG Ligand C11700
Mcule MCULE-9779218945
MolPort MolPort-002-518-397
Nikkaji J510.941H
PubChem 154272
PubChem: Thomson Pharma 14788052 14861398 16444978
Rhea 18193
Selleck 10-dab-10-deacetylbaccatin
SureChEMBL SCHEMBL33495
ZINC ZINC000004102178

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