(R)-4,4'-(2,3-DIMETHYLBUT-1-ENE-1,4-DIYL)BIS(2-METHOXYPHENOL)

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Molecule Category Free-form
UNII 9U7RAA1SKY
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key OPAORDVBZRVVNQ-RNQWEJQRSA-N
Smiles COc1cc(C[C@@H](C)\C(=C/c2ccc(O)c(OC)c2)\C)ccc1O
InChI
InChI=1S/C20H24O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-9,11-12,14,21-22H,10H2,1-4H3/b13-9-/t14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24O4
Molecular Weight 328.4
AlogP 4.91
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 58.92
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 35481.34 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 35481.34 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261562
FDA SRS 9U7RAA1SKY
PubChem 9905497
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