General Information of the Compound
| Compound ID |
CP0447162
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| 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] 4-cyano-3-fluorobenzoate
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| Structure |
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| Formula |
C37H37FN2O10
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| Molecular Weight |
688.705
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| Canonical SMILES |
CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)c1ccc(C#N)c(F)c1)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(C)=O
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| InChI |
InChI=1S/C37H37FN2O10/c1-19(41)46-18-36(4)27-15-29(49-33(44)21-8-9-22(16-39)24(38)13-21)37(5)32(35(27,3)11-10-28(36)47-20(2)42)31(43)30-26(50-37)14-25(48-34(30)45)23-7-6-12-40-17-23/h6-9,12-14,17,27-29,31-32,43H,10-11,15,18H2,1-5H3/t27-,28+,29+,31+,32-,35+,36+,37-/m1/s1
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| InChIKey |
QVECAJGDAAZIDE-ZRPSWOMSSA-N
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01327, Sterol O-acyltransferase 1
Protein ID: PT02407, Sterol O-acyltransferase 2