Code8D0
Name(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-3-(8-isothiocyanato-2-methyl-octan-2-yl)-6,6-dimethyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
Synonyms
Identifier
FormulaC26 H39 N O3 S
Molecular Weight445.658
SMILES
PubChem102336704
Formal Charge0
Total Atoms70
Total Chiral Atoms3
Total Bonds72
Total Aromatic Bonds6
Networks3
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This ligand is also present in the following 3 networks:
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
6KPG A Lipid Cannabinoid CB1 Homo Sapiens AM841 - Gi1/Beta1/Gamma2 3 2020-02-12 doi.org/10.1016/j.cell.2020.01.008

A 2D representation of the interactions of 8D0 in 6KPG
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:F108 R:R:F177 6.43 2 Yes Yes 5 4 1 1
R:R:F108 R:R:P269 8.67 2 Yes No 5 3 1 2
R:R:F108 R:R:K376 3.72 2 Yes No 5 2 1 2
L:L:?1 R:R:F108 4.13 2 Yes Yes 0 5 0 1
R:R:H178 R:R:L111 5.14 2 Yes No 4 4 1 2
R:R:F170 R:R:F174 8.57 2 Yes Yes 7 5 1 2
R:R:F170 R:R:V196 3.93 2 Yes No 7 7 1 2
R:R:F170 R:R:S383 5.28 2 Yes No 7 6 1 1
L:L:?1 R:R:F170 12.39 2 Yes Yes 0 7 0 1
R:R:K192 R:R:S173 7.65 0 No No 6 4 2 1
L:L:?1 R:R:S173 5.09 2 Yes No 0 4 0 1
R:R:F174 R:R:H178 5.66 2 Yes Yes 5 4 2 1
R:R:F174 R:R:S383 6.61 2 Yes No 5 6 2 1
R:R:F177 R:R:H178 12.44 2 Yes Yes 4 4 1 1
R:R:F177 R:R:H181 10.18 2 Yes No 4 3 1 2
L:L:?1 R:R:F177 14.05 2 Yes Yes 0 4 0 1
L:L:?1 R:R:H178 4.36 2 Yes Yes 0 4 0 1
R:R:F189 R:R:L193 4.87 2 Yes No 9 4 1 1
R:R:F189 R:R:P269 7.22 2 Yes No 9 3 1 2
R:R:F189 R:R:H270 4.53 2 Yes No 9 3 1 2
L:L:?1 R:R:F189 3.3 2 Yes Yes 0 9 0 1
R:R:I271 R:R:L190 2.85 2 Yes No 3 5 1 2
R:R:I271 R:R:L193 5.71 2 Yes No 3 4 1 1
L:L:?1 R:R:L193 5.63 2 Yes No 0 4 0 1
R:R:T197 R:R:W279 7.28 2 No Yes 6 6 1 1
L:L:?1 R:R:T197 11 2 Yes No 0 6 0 1
R:R:C386 R:R:F200 12.57 2 Yes Yes 7 7 1 2
R:R:T201 R:R:W279 6.06 0 No Yes 6 6 2 1
R:R:L250 R:R:P251 3.28 2 No No 5 6 2 2
R:R:L250 R:R:W255 4.56 2 No Yes 5 5 2 2
R:R:L250 R:R:Y275 3.52 2 No Yes 5 7 2 1
R:R:P251 R:R:Y275 5.56 2 No Yes 6 7 2 1
R:R:W255 R:R:Y275 10.61 2 Yes Yes 5 7 2 1
R:R:F268 R:R:I267 6.28 2 No Yes 5 4 1 2
R:R:F379 R:R:I267 5.02 0 Yes Yes 4 4 1 2
R:R:F268 R:R:I271 5.02 2 No Yes 5 3 1 1
L:L:?1 R:R:F268 14.05 2 Yes No 0 5 0 1
R:R:H270 R:R:P269 9.15 2 No No 3 3 2 2
R:R:I271 R:R:Y275 4.84 2 Yes Yes 3 7 1 1
L:L:?1 R:R:I271 4.84 2 Yes Yes 0 3 0 1
R:R:L276 R:R:Y275 4.69 0 No Yes 5 7 2 1
R:R:F278 R:R:Y275 7.22 2 No Yes 6 7 2 1
R:R:W279 R:R:Y275 6.75 2 Yes Yes 6 7 1 1
L:L:?1 R:R:Y275 9.54 2 Yes Yes 0 7 0 1
R:R:V283 R:R:W279 8.58 0 No Yes 8 6 2 1
R:R:W279 R:R:W356 3.75 2 Yes Yes 6 8 1 2
R:R:M363 R:R:W279 3.49 2 Yes Yes 6 6 2 1
L:L:?1 R:R:W279 13.13 2 Yes Yes 0 6 0 1
R:R:L359 R:R:W356 6.83 2 Yes Yes 7 8 1 2
R:R:C386 R:R:W356 3.92 2 Yes Yes 7 8 1 2
R:R:L359 R:R:M363 2.83 2 Yes Yes 7 6 1 2
R:R:C386 R:R:L359 3.17 2 Yes Yes 7 7 1 1
L:L:?1 R:R:L359 2.82 2 Yes Yes 0 7 0 1
R:R:F379 R:R:I362 8.79 0 Yes No 4 4 1 2
R:R:C382 R:R:F379 5.59 0 No Yes 5 4 2 1
L:L:?1 R:R:F379 6.61 2 Yes Yes 0 4 0 1
L:L:?1 R:R:S383 5.09 2 Yes No 0 6 0 1
L:L:?1 R:R:C386 3.23 2 Yes Yes 0 7 0 1
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub11.00
Average Interaction Strength7.45
Average Nodes In Shell39.00
Average Hubs In Shell18.00
Average Links In Shell58.00
Average Links Mediated by Hubs In Shell55.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
Show PDB Class SubFamily Type SubType Species Orthosteric Ligand Other Ligand(s) Protein Partners Resolution Date DOI
8WRZ A Lipid Cannabinoid CB1 Homo Sapiens AM841 - Arrestin2 3.6 2024-02-28 AM841

A 2D representation of the interactions of 8D0 in 8WRZ
colored according to ConSurf Conservation Grade (See documentation): 

 n/a   1    2    3    4    5    6    7    8    9  

(Click to enlarge 🔍)
Node1 Node2 LinkStrength Comm IsNode1Hub? IsNode2Hub? Node1Cons Node2Cons Node1Shell Node2Shell
R:R:F108 R:R:F177 5.36 0 No Yes 5 4 2 1
R:R:F177 R:R:V110 2.62 1 Yes No 4 3 1 2
R:R:H178 R:R:Q116 2.47 1 Yes No 4 4 1 2
R:R:I169 R:R:V196 6.14 0 No Yes 5 7 2 1
R:R:F170 R:R:S173 3.96 1 Yes No 7 4 1 1
R:R:F170 R:R:F174 10.72 1 Yes Yes 7 5 1 2
R:R:F170 R:R:V196 3.93 1 Yes Yes 7 7 1 1
R:R:F170 R:R:F200 15 1 Yes Yes 7 7 1 2
R:R:C386 R:R:F170 2.79 1 No Yes 7 7 2 1
R:R:F170 R:R:L387 7.31 1 Yes Yes 7 7 1 2
L:L:?1 R:R:F170 3.3 1 Yes Yes 0 7 0 1
L:L:?1 R:R:S173 2.04 1 Yes No 0 4 0 1
R:R:F174 R:R:H178 12.44 1 Yes Yes 5 4 2 1
R:R:F174 R:R:S383 6.61 1 Yes No 5 6 2 1
R:R:F174 R:R:L387 3.65 1 Yes Yes 5 7 2 2
R:R:F177 R:R:H178 14.71 1 Yes Yes 4 4 1 1
R:R:F177 R:R:H181 10.18 1 Yes No 4 3 1 2
L:L:?1 R:R:F177 2.48 1 Yes Yes 0 4 0 1
L:L:?1 R:R:H178 10.47 1 Yes Yes 0 4 0 1
R:R:F189 R:R:H181 2.26 1 No No 9 3 2 2
R:R:F189 R:R:L193 4.87 1 No Yes 9 4 2 1
R:R:F189 R:R:P269 7.22 1 No No 9 3 2 2
R:R:L193 R:R:P269 3.28 1 Yes No 4 3 1 2
R:R:I271 R:R:L193 2.85 1 Yes Yes 3 4 1 1
L:L:?1 R:R:L193 1.88 1 Yes Yes 0 4 0 1
R:R:S199 R:R:V196 3.23 1 No Yes 7 7 2 1
R:R:F200 R:R:V196 3.93 1 Yes Yes 7 7 2 1
L:L:?1 R:R:V196 5.05 1 Yes Yes 0 7 0 1
L:L:?1 R:R:T197 13 1 Yes No 0 6 0 1
R:R:F200 R:R:S199 3.96 1 Yes No 7 7 2 2
R:R:C386 R:R:F200 6.98 1 No Yes 7 7 2 2
R:R:T201 R:R:W279 2.43 0 No Yes 6 6 2 1
R:R:I247 R:R:Y275 9.67 1 No Yes 5 7 2 1
R:R:F278 R:R:I247 3.77 1 No No 6 5 2 2
R:R:P251 R:R:W255 14.86 1 No Yes 6 5 2 2
R:R:P251 R:R:Y275 11.13 1 No Yes 6 7 2 1
R:R:W255 R:R:Y275 10.61 1 Yes Yes 5 7 2 1
R:R:L276 R:R:S265 6.01 1 Yes No 5 4 1 2
R:R:F268 R:R:I267 11.3 1 Yes Yes 5 4 1 2
R:R:D366 R:R:I267 11.2 0 No Yes 4 4 2 2
R:R:F379 R:R:I267 3.77 1 Yes Yes 4 4 1 2
R:R:F268 R:R:M363 3.73 1 Yes Yes 5 6 1 1
R:R:F268 R:R:F379 2.14 1 Yes Yes 5 4 1 1
L:L:?1 R:R:F268 28.92 1 Yes Yes 0 5 0 1
R:R:I271 R:R:Y275 2.42 1 Yes Yes 3 7 1 1
R:R:I271 R:R:L276 2.85 1 Yes Yes 3 5 1 1
L:L:?1 R:R:I271 5.81 1 Yes Yes 0 3 0 1
R:R:F278 R:R:Y275 8.25 1 No Yes 6 7 2 1
R:R:W279 R:R:Y275 4.82 1 Yes Yes 6 7 1 1
L:L:?1 R:R:Y275 7.16 1 Yes Yes 0 7 0 1
R:R:L276 R:R:M363 4.24 1 Yes Yes 5 6 1 1
L:L:?1 R:R:L276 5.63 1 Yes Yes 0 5 0 1
R:R:I280 R:R:W279 7.05 0 No Yes 5 6 2 1
R:R:V283 R:R:W279 7.36 1 No Yes 8 6 2 1
R:R:L359 R:R:W279 2.28 1 No Yes 7 6 2 1
R:R:L360 R:R:W279 3.42 1 No Yes 7 6 2 1
R:R:M363 R:R:W279 2.33 1 Yes Yes 6 6 1 1
L:L:?1 R:R:W279 20.86 1 Yes Yes 0 6 0 1
R:R:L360 R:R:V283 2.98 1 No No 7 8 2 2
R:R:L359 R:R:L360 4.15 1 No No 7 7 2 2
R:R:F379 R:R:I362 3.77 1 Yes No 4 4 1 2
R:R:C382 R:R:I362 3.27 1 No No 5 4 2 2
R:R:D366 R:R:M363 5.54 0 No Yes 4 6 2 1
L:L:?1 R:R:M363 1.92 1 Yes Yes 0 6 0 1
R:R:C382 R:R:F379 5.59 1 No Yes 5 4 2 1
L:L:?1 R:R:F379 4.96 1 Yes Yes 0 4 0 1
L:L:?1 R:R:S383 3.06 1 Yes No 0 6 0 1
R:R:G194 R:R:L193 1.71 0 No Yes 6 4 2 1
L:L:?1 R:R:A380 1.07 1 Yes No 0 4 0 1
StatisticsValue
Average Number Of Links16.00
Average Number Of Links With An Hub12.00
Average Interaction Strength7.35
Average Nodes In Shell44.00
Average Hubs In Shell18.00
Average Links In Shell69.00
Average Links Mediated by Hubs In Shell63.00
Physico-chemical properties of the nodes interacting with this ligand (click to enlarge 🔍)
Location of the nodes interacting with this ligand (click to enlarge 🔍)
StatisticsValue
Average Number Of Links15.67
Average Number Of Links With An Hub11.00
Average Interaction Strength7.52
Average Nodes In Shell40.33
Average Hubs In Shell17.33
Average Links In Shell60.67
Average Links Mediated by Hubs In Shell56.67

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Physico-chemical properties of the nodes interacting with this ligand

(Click to enlarge 🔍)

missing image


Location of the nodes interacting with this ligand

(Click to enlarge 🔍)