TRIPTOLIDE

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Synonyms
Status
Molecule Category Free-form
UNII 19ALD1S53J
EPA CompTox DTXSID5041144

Structure

InChI Key DFBIRQPKNDILPW-CIVMWXNOSA-N
Smiles CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
InChI
InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24O6
Molecular Weight 360.41
AlogP 1.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 84.12
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 40 - - -
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Protease-activated receptor Protease-activated receptor
- 14-23 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2-200 - - -
Mus musculus
- 14-50 - - 19.3

Related Entries

Cross References

Resources Reference
ChEBI 9747
ChEMBL CHEMBL463763
DrugBank DB12025
FDA SRS 19ALD1S53J
KEGG C09204
PubChem 107985
SureChEMBL SCHEMBL413634
ZINC ZINC000008234271
CONTENTS