GEDUNIN

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Synonyms
Molecule Category Free-form
UNII VH4BN8F5Z5
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 YJXDGWUNRYLINJ-BHAPSIHVSA-N
Smiles CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6
InChI
InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H34O7
Molecular Weight 482.57
AlogP 3.35
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 95.34
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Spodoptera frugiperda
- - - - 0-0

Cross References

Resources Reference
ChEMBL CHEMBL465226
FDA SRS VH4BN8F5Z5
PubChem 12004512
SureChEMBL SCHEMBL598969
ZINC ZINC03978117
CONTENTS