General Information of the Compound
| Compound ID |
CP0417580
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[(1S,2S,5S,6R,7R,9S,10S,18R)-5-acetyloxy-6-(acetyloxymethyl)-18-hydroxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 2-fluorobenzoate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C36H38FNO10
|
||||||||||||||||||
| Molecular Weight |
663.695
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)c1ccccc1F)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(C)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C36H38FNO10/c1-19(39)44-18-35(4)26-16-28(47-32(42)22-10-6-7-11-23(22)37)36(5)31(34(26,3)13-12-27(35)45-20(2)40)30(41)29-25(48-36)15-24(46-33(29)43)21-9-8-14-38-17-21/h6-11,14-15,17,26-28,30-31,41H,12-13,16,18H2,1-5H3/t26-,27+,28+,30+,31-,34+,35+,36-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BSSZCSYDAVWCHM-HRSZXCBJSA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01327, Sterol O-acyltransferase 1
Protein ID: PT02407, Sterol O-acyltransferase 2