General Information of the Compound
| Compound ID |
CP0495408
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| Compound Name |
(6aR,9R,10aR)-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
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| Structure |
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| Formula |
C26H39NO3S
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| Molecular Weight |
445.669
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| Canonical SMILES |
CC(C)(CCCCCCN=C=S)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
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| InChI |
InChI=1S/C26H39NO3S/c1-25(2,11-7-5-6-8-12-27-17-31)19-14-22(29)24-20-13-18(16-28)9-10-21(20)26(3,4)30-23(24)15-19/h14-15,18,20-21,28-29H,5-13,16H2,1-4H3/t18-,20-,21-/m1/s1
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| InChIKey |
JCIYJYHFBBXSBF-HMXCVIKNSA-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