BORRELIDIN

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII PWC22KGM2P
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 OJCKRNPLOZHAOU-UGKRXNSESA-N
Smiles C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@@H](C\C=C\C=C(\C#N)/[C@H](O)[C@@H](C)C1)[C@@H]2CCC[C@H]2C(=O)O
InChI
InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H43NO6
Molecular Weight 489.64
AlogP 5.04
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 127.85
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Phytophthora sojae
- 8000 - 10000 -

Cross References

Resources Reference
ChEMBL CHEMBL70590
FDA SRS PWC22KGM2P
PubChem 6436801
CONTENTS