LANTADENE A

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Synonyms
Molecule Category Free-form
UNII 9SK62WCU1W
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 KCLIRHUTOPOHKJ-LSZVMECJSA-N
Smiles C\C=C(\C)/C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
InChI
InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H52O5
Molecular Weight 552.78
AlogP 7.37
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 80.66
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 40.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 13400-50700 - - -

Cross References

Resources Reference
ChEMBL CHEMBL510691
FDA SRS 9SK62WCU1W
PubChem 6436598
CONTENTS