General Information of the Compound
| Compound ID |
CP0551146
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| Compound Name |
(6aR,9R,10aR)-9-(hydroxymethyl)-3-[1-(6-isothiocyanatohexyl)cyclopentyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
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| Structure |
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| Formula |
C28H41NO3S
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| Molecular Weight |
471.707
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| Canonical SMILES |
CC1(C)Oc2cc(cc(O)c2[C@@H]2C[C@H](CO)CC[C@@H]12)C1(CCCCCCN=C=S)CCCC1
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| InChI |
InChI=1S/C28H41NO3S/c1-27(2)23-10-9-20(18-30)15-22(23)26-24(31)16-21(17-25(26)32-27)28(12-6-7-13-28)11-5-3-4-8-14-29-19-33/h16-17,20,22-23,30-31H,3-15,18H2,1-2H3/t20-,22-,23-/m1/s1
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| InChIKey |
SHKFXGKZYGRMOX-YMPZKCBVSA-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