JABOROSALACTONE A

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Synonyms
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 PQCMITGKFWXOBO-GOXWLBPLSA-N
Smiles C[C@H]([C@H]1CC(=C(CO)C(=O)O1)C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C
InChI
InChI=1S/C28H38O5/c1-15-12-22(32-25(31)18(15)14-29)16(2)19-7-8-20-17-13-24-28(33-24)10-5-6-23(30)27(28,4)21(17)9-11-26(19,20)3/h5-6,16-17,19-22,24,29H,7-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,24+,26+,27-,28+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H38O5
Molecular Weight 454.6
AlogP 4.22
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 76.13
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Spodoptera littoralis
- - - - 74

Cross References

Resources Reference
ChEMBL CHEMBL465075
PubChem 12304656
CONTENTS