(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-BIS(ACETYLOXY)-1,11-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-9-(PROP-2-EN-1-YLOXY)-6-OXATETRACYCLO[11.3.1.0^{3,10}.0^{4,7}]HEPTADEC-13-EN-2-YL BENZOATE

/static/temp/default.svg Search structure
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 CDKYHXXAFVDNRM-JHRRHWCNSA-N
Smiles CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OCC=C
InChI
InChI=1S/C50H57NO14/c1-8-24-60-35-25-36-49(27-61-36,65-30(4)53)41-43(64-45(57)33-22-16-11-17-23-33)50(59)26-34(28(2)37(47(50,5)6)40(62-29(3)52)42(55)48(35,41)7)63-46(58)39(54)38(31-18-12-9-13-19-31)51-44(56)32-20-14-10-15-21-32/h8-23,34-36,38-43,54-55,59H,1,24-27H2,2-7H3,(H,51,56)/t34-,35-,36+,38-,39+,40+,41-,42-,43-,48+,49-,50+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H57NO14
Molecular Weight 895.99
AlogP 3.8
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 17.0
Polar Surface Area 213.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 65.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1399587322.57 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL288619
PubChem 9988284
CONTENTS