EPIFRIEDELINOL

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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 XCDQFROEGGNAER-PFOIMGGJSA-N
Smiles C[C@H]1[C@@H](O)CC[C@@H]2[C@]1(C)CC[C@H]3[C@@]2(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]34C
InChI
InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H52O
Molecular Weight 428.73
AlogP 7.49
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 20.23
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Lolium perenne
- - - - 12
Physalis ixocarpa
- - - - 10-40
Spinacia oleracea
- 82000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL464649
PubChem 119242
SureChEMBL SCHEMBL2989072
ZINC ZINC06067010
CONTENTS