General Information of the Compound
| Compound ID |
CP0065937
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| Compound Name |
US9138393, Methyl- cholanthrene
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| Structure |
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| Formula |
C21H16
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| Molecular Weight |
268.359
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| Canonical SMILES |
Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23
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| InChI |
InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3
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| InChIKey |
PPQNQXQZIWHJRB-UHFFFAOYSA-N
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| CAS |
56-49-5
345299-31-2
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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: PT00820, Acetylcholinesterase
Protein ID: PT02265, Aryl hydrocarbon receptor
Protein ID: PT01002, Cytochrome P450 1A2