TRECHONOLIDE 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 MFPJMEIBOYFMKC-GQYGZUCJSA-N
Smiles C[C@@H]1[C@H](O[C@@]2(O)C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]6CC[C@]1(O)[C@@]26C)[C@@H]7OC(=O)C(=C7C)C
InChI
InChI=1S/C28H36O7/c1-13-14(2)23(30)33-21(13)22-15(3)26(31)10-8-17-16-11-20-27(34-20)9-6-7-19(29)24(27,4)18(16)12-28(32,35-22)25(17,26)5/h6-7,15-18,20-22,31-32H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21-,22+,24+,25+,26-,27-,28+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H36O7
Molecular Weight 484.58
AlogP 2.42
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 105.59
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tenebrio molitor
- - - - 44.67

Cross References

Resources Reference
ChEMBL CHEMBL1099355
PubChem 46878357
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