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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL288043
CHEMBL288043
Compound Name BACCATIN III
ChEMBL Synonyms Baccatin III
Max Phase 0
Trade Names
Molecular Formula C31H38O11

Additional synonyms for CHEMBL288043 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[ ...
Download SMILES
Standard InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8- ...
Download InChI
Standard InChI Key OVMSOCFBDVBLFW-VHLOTGQHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL288043

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
586.6 586.2414 0.74 7 165.89 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 3 2 11 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.76 - .56 .56 1 42 0.31

Structural Alerts

There are 4 structural alerts for CHEMBL288043. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OVMSOCFBDVBLFW-VHLOTGQHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL288043



Brenda 11190
ChEBI 32898
eMolecules 36751826 29541205 535420
FDA SRS 40K5PZ0K67
KEGG Ligand C11900
Metabolights MTBLC32898
MolPort MolPort-003-940-535
Nikkaji J82.234E
PubChem 65366
PubChem: Thomson Pharma 14911512 14838142
SureChEMBL SCHEMBL3118475
ZINC ZINC000004102268

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