(2AR,5AS,6AS,6BR,10AR,11R,12AS,12BS)-3-(4,5-DIMETHYL-6-OXO-3,6-DIHYDRO-2H-PYRAN-2-YL)-2A,5A,10A,11-TETRAHYDROXY-6B-METHYL-2,2A,3,4,5A,6,6A,6B,10,10A,11,12,12A,12B-TETRADECAHYDRO-1H-CYCLOPENTA[DE]NAPHTHO[2,1-G]CHROMEN-7(2A1H)-ONE

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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 PWOQZALPCPJOIQ-XVCCPYNMSA-N
Smiles CC1=C(C)C(=O)OC(C1)C2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]6CC[C@]2(O)C36
InChI
InChI=1S/C27H36O8/c1-13-9-19(35-23(30)14(13)2)18-12-34-27(33)11-17-16(15-6-8-25(18,31)22(15)27)10-21(29)26(32)7-4-5-20(28)24(17,26)3/h4-5,15-19,21-22,29,31-33H,6-12H2,1-3H3/t15-,16-,17-,18?,19?,21+,22?,24-,25+,26-,27-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36O8
Molecular Weight 488.57
AlogP 1.18
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 133.52
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tenebrio molitor
- - - - 31.55

Cross References

Resources Reference
ChEMBL CHEMBL2269284
PubChem 76315892
CONTENTS