General Information of the Compound
| Compound ID |
CP0412000
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| Compound Name |
[(6aR,10aR)-8-hydroperoxy-6,6-dimethyl-9-methylidene-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[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]3CC(=C)C(C[C@H]3C(C)(C)Oc2c1)OO
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| InChI |
InChI=1S/C28H36O6S/c1-6-7-8-9-20-15-25-27(22-14-19(3)24(33-29)17-23(22)28(4,5)32-25)26(16-20)34-35(30,31)21-12-10-18(2)11-13-21/h10-13,15-16,22-24,29H,3,6-9,14,17H2,1-2,4-5H3/t22-,23-,24?/m1/s1
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| InChIKey |
SSTGRNSQXXIYRX-YOQGVNIDSA-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