MORUSINOL

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Synonyms
Molecule Category Free-form
UNII IA6I4SG21V
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 AFOKZNPZDXHDHD-UHFFFAOYSA-N
Smiles CC(C)(O)CCC1=C(Oc2c3C=CC(C)(C)Oc3cc(O)c2C1=O)c4ccc(O)cc4O
InChI
InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26O7
Molecular Weight 438.47
AlogP 3.91
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 116.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1700 - 3100 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1700 - 3100 -

Cross References

Resources Reference
ChEMBL CHEMBL1719948
FDA SRS IA6I4SG21V
PubChem 5481968
SureChEMBL SCHEMBL5918073
CONTENTS