VATIQUINONE

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Synonyms
Status
Molecule Category Free-form
UNII 6O85FK9I0X
EPA CompTox DTXSID90153231

Structure

InChI Key LNOVHERIIMJMDG-XZXLULOTSA-N
Smiles CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O
InChI
InChI=1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H44O3
Molecular Weight 440.67
AlogP 7.52
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 54.37
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
Quinone reductase 1) modulator MODULATOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
24-30 - - - -

Target Conservation

Protein: Quinone reductase 1)
Description: NAD(P)H dehydrogenase [quinone] 1
Organism : Homo sapiens
P15559 ENSG00000181019

Cross References

Resources Reference
ChEMBL CHEMBL1812161
DrugBank DB11917
FDA SRS 6O85FK9I0X
PubChem 46184405
SureChEMBL SCHEMBL503125
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