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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)[ ...
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Standard InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8- ...
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Standard InChI Key OVMSOCFBDVBLFW-VHLOTGQHSA-N

Structural Alerts

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

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
7.67 2.71 4.42 3.88 1 42 0.31

Compound Cross References

ChemSpider ChemSpider:OVMSOCFBDVBLFW-VHLOTGQHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL288043



ChEBI 32898
eMolecules 36751826 29541205 535420
FDA SRS 40K5PZ0K67
KEGG Ligand C11900
MolPort MolPort-003-940-535
Nikkaji J82.234E
PubChem 65366
PubChem: Thomson Pharma 14911512 14838142
SureChEMBL SCHEMBL3118475
ZINC ZINC04102268

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