(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-BIS(ACETYLOXY)-9-[2-(DIETHYLAMINO)ETHOXY]-1,11-DIHYDROXY-15-{[(2R,3S)-2-HYDROXY-3-PHENYL-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-10,14,17,17-TETRAMETHYL-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 KDCGTXXXHYZJRK-OZWSTCGBSA-N
Smiles CCN(CC)CCO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)[C@H](O)[C@]13C)C5(C)C)C
InChI
InChI=1S/C53H66N2O14/c1-9-55(10-2)26-27-64-38-28-39-52(30-65-39,69-33(5)57)44-46(68-48(61)36-24-18-13-19-25-36)53(63)29-37(31(3)40(50(53,6)7)43(66-32(4)56)45(59)51(38,44)8)67-49(62)42(58)41(34-20-14-11-15-21-34)54-47(60)35-22-16-12-17-23-35/h11-25,37-39,41-46,58-59,63H,9-10,26-30H2,1-8H3,(H,54,60)/t37-,38-,39+,41-,42+,43+,44-,45-,46-,51+,52-,53+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H66N2O14
Molecular Weight 955.1
AlogP 4.02
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 20.0
Polar Surface Area 216.68
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 69.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2612161354.4 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL406880
PubChem 10328537
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