General Information of the Compound
| Compound ID |
CP0894173
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| Compound Name |
2-((5aS,6S,8S)-10-acetoxy-6-(4-cyanobenzoyloxy)-5a-methyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-8-yl)propane-1,2-diyl diacetate
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| Structure |
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| Formula |
C35H32N2O11
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| Molecular Weight |
656.644
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| Canonical SMILES |
CC(=O)OCC(C)(OC(C)=O)[C@H]1CC2=C(OC(C)=O)c3c(cc(-c4cccnc4)oc3=O)O[C@]2(C)[C@@H](OC(=O)c2ccc(C#N)cc2)C1
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| InChI |
InChI=1S/C35H32N2O11/c1-19(38)43-18-34(4,47-21(3)40)25-13-26-31(44-20(2)39)30-28(15-27(45-33(30)42)24-7-6-12-37-17-24)48-35(26,5)29(14-25)46-32(41)23-10-8-22(16-36)9-11-23/h6-12,15,17,25,29H,13-14,18H2,1-5H3/t25-,29-,34?,35-/m0/s1
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| InChIKey |
XBWYAYSEKPBHJX-AAFBLAIWSA-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