MOMILACTONE A

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Molecule Category Free-form
UNII RJG8M9XC9B
EPA CompTox DTXSID70965733
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 MPHXYQVSOFGNEN-JGHPTVLTSA-N
Smiles C[C@]1(CC[C@@H]2C(=C[C@H]3OC(=O)[C@]4(C)[C@H]3[C@]2(C)CCC4=O)C1)C=C
InChI
InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26O3
Molecular Weight 314.42
AlogP 3.46
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 43.37
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 51415-07-7
ChEMBL CHEMBL2271029
FDA SRS RJG8M9XC9B
PubChem 162644
SureChEMBL SCHEMBL2808327
CONTENTS