General Information of the Compound
| Compound ID |
CP0481533
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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] 3-fluoro-4-nitrobenzoate
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| Structure |
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| Formula |
C36H37FN2O12
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| Molecular Weight |
708.692
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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(F)c1)[N+]([O-])=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(C)=O
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| InChI |
InChI=1S/C36H37FN2O12/c1-18(40)47-17-35(4)26-15-28(50-32(43)20-8-9-23(39(45)46)22(37)13-20)36(5)31(34(26,3)11-10-27(35)48-19(2)41)30(42)29-25(51-36)14-24(49-33(29)44)21-7-6-12-38-16-21/h6-9,12-14,16,26-28,30-31,42H,10-11,15,17H2,1-5H3/t26-,27+,28+,30+,31-,34+,35+,36-/m1/s1
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| InChIKey |
KVXVKPRHPZHTTR-HRSZXCBJSA-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