UBIDECARENONE

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Synonyms
Status
Molecule Category Free-form
ATC C01EB09
UNII EJ27X76M46
EPA CompTox DTXSID6046054

Structure

InChI Key ACTIUHUUMQJHFO-UPTCCGCDSA-N
Smiles COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O
InChI
InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+

Physicochemical Descriptors

Property Name Value
Molecular Formula C59H90O4
Molecular Weight 863.36
AlogP 17.85
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 31.0
Polar Surface Area 52.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 63.0

Pharmacology

Mechanism of Action Action Reference
Supplement None Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 118.6-137.73
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 118.6-137.73

Related Entries

Cross References

Resources Reference
ChEBI 46245
ChEMBL CHEMBL454801
DrugBank DB09270
DrugCentral 4607
FDA SRS EJ27X76M46
KEGG C11378
PDB U10
PubChem 5281915
SureChEMBL SCHEMBL19858
ZINC ZINC000085427689
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