General Information of the Compound
| Compound ID |
CP0477194
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| Compound Name |
[(6aR,10R,10aR)-10-hydroperoxy-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 4-methylbenzenesulfonate
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| Structure |
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| Formula |
C28H36O6S
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| Molecular Weight |
500.657
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| Canonical SMILES |
CCCCCc1cc(OS(=O)(=O)c2ccc(C)cc2)c2[C@@H]3[C@@H](OO)C(C)=CC[C@H]3C(C)(C)Oc2c1
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| InChI |
InChI=1S/C28H36O6S/c1-6-7-8-9-20-16-23-26(24(17-20)34-35(30,31)21-13-10-18(2)11-14-21)25-22(28(4,5)32-23)15-12-19(3)27(25)33-29/h10-14,16-17,22,25,27,29H,6-9,15H2,1-5H3/t22-,25-,27+/m1/s1
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| InChIKey |
JNXURFYVNRWGOD-JBBQQGGESA-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: PT01298, Cannabinoid receptor 1
Protein ID: PT00834, Cannabinoid receptor 2