EPOCARBAZOLIN B

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Molecule Category Free-form
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 MBSCZZAHNJORIK-BBDJKZIXSA-N
Smiles CC[C@H](C)CCC1(C)OC1c2c(C)c(O)cc3c2[nH]c4c(O)ccc(CO)c34
InChI
InChI=1S/C23H29NO4/c1-5-12(2)8-9-23(4)22(28-23)18-13(3)17(27)10-15-19-14(11-25)6-7-16(26)21(19)24-20(15)18/h6-7,10,12,22,24-27H,5,8-9,11H2,1-4H3/t12-,22?,23?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H29NO4
Molecular Weight 383.48
AlogP 5.1
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 89.01
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2600 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 2600 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260664
PubChem 11953775
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