(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-(ACETYLOXY)-4-[(DIMETHYLCARBAMOYL)OXY]-15-{[(2R,3R)-3-(FURAN-2-YL)-2-HYDROXY-3-(PHENYLFORMAMIDO)PROPANOYL]OXY}-1,9-DIHYDROXY-10,14,17,17-TETRAMETHYL-11-OXO-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 AQFPTCMVMNOSTC-FTCBEXCOSA-N
Smiles CN(C)C(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(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)c7occc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C
InChI
InChI=1S/C46H52N2O15/c1-24-29(61-41(55)34(51)33(28-19-14-20-58-28)47-39(53)26-15-10-8-11-16-26)22-46(57)38(62-40(54)27-17-12-9-13-18-27)36-44(5,37(52)35(60-25(2)49)32(24)43(46,3)4)30(50)21-31-45(36,23-59-31)63-42(56)48(6)7/h8-20,29-31,33-36,38,50-51,57H,21-23H2,1-7H3,(H,47,53)/t29-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H52N2O15
Molecular Weight 872.91
AlogP 2.55
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 237.66
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 63.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
699841996 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL2263164
PubChem 76312270
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