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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 13 results

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13 results for Pattern / motif query

Cards

Pattern / motif 13 results DB Docking_panel_21

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Query interpretation

Pattern registry Vnos: spirocycle Spirocycle

Select ID 450 DB Docking_panel_21

OHD_TbNat_131

ID 450

CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)O[C@H](C)[C@H]1O

Formula: C38H50O17

MW: 778.80 | LogP: -0.29

TPSA: 238.73

Patterns:

Spirocycle

Detail

Select ID 452 DB Docking_panel_21

OHD_TbNat_132

ID 452

CC(=O)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]32CO2)[C@H]1O[C@H]1OC[C@@H](O)[C@@H](OC(C)=O)[C@@H]1O

Formula: C39H50O18

MW: 806.81 | LogP: -0.10

TPSA: 244.80

Patterns:

Spirocycle

Detail

Select ID 453 DB Docking_panel_21

OHD_TbNat_130

ID 453

C[C@@H]1O[C@H](O[C@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Spirocycle

Detail

Select ID 2075 DB Docking_panel_21

OHD_TbNat_130

ID 2075

C[C@@H]1O[C@@H](O[C@@H]2[C@@H](OC(=O)[C@@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Spirocycle

Detail

Select ID 2340 DB Docking_panel_21

OHD_TbNat_130

ID 2340

C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H]1C[C@@H](C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)CC[C@H]1[C@@]21CO1

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Spirocycle

Detail

Select ID 2341 DB Docking_panel_21

OHD_TbNat_131

ID 2341

CC(=O)O[C@H]1[C@H](O)[C@@H](O[C@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)O[C@H](C)[C@H]1O

Formula: C38H50O17

MW: 778.80 | LogP: -0.29

TPSA: 238.73

Patterns:

Spirocycle

Detail

Select ID 2492 DB Docking_panel_21

OHD_Leishmania_329

ID 2492

CC1=C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@@H]3[C@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1

Formula: C44H56O6Si

MW: 709.01 | LogP: 6.94

TPSA: 85.36

Patterns:

Spirocycle

Detail

Select ID 2791 DB Docking_panel_21

OHD_TbNat_130

ID 2791

C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H]1C[C@H](C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)CC[C@H]1[C@@]21CO1

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Spirocycle

Detail

Select ID 2810 DB Docking_panel_21

OHD_TbNat_131

ID 2810

CC(=O)O[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)O[C@H](C)[C@@H]1O

Formula: C38H50O17

MW: 778.80 | LogP: -0.29

TPSA: 238.73

Patterns:

Spirocycle

Detail

Select ID 2931 DB Docking_panel_21

OHD_Leishmania_494

ID 2931

N#CC1=CC2(c3ccccc3Nc3ccccc32)N(/N=C\c2ccc(Cl)cc2Cl)C1=O

Formula: C24H14Cl2N4O

MW: 445.31 | LogP: 5.62

TPSA: 68.49

Patterns:

Spirocycle

Detail

Select ID 3047 DB Docking_panel_21

OHD_TbNat_130

ID 3047

C[C@@H]1O[C@H](O[C@@H]2[C@@H](OC(=O)[C@H]3CC[C@@H]4[C@H](C3)O[C@]3(C[C@@H](OC(=O)/C=C/c5ccccc5)[C@@H](C)CO3)[C@]43CO3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Spirocycle

Detail

Select ID 3299 DB Docking_panel_21

OHD_TbNat_130

ID 3299

C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H]1C[C@H](C(=O)O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)CC[C@H]1[C@@]21CO1

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Spirocycle

Detail

Select ID 3428 DB Docking_panel_21

OHD_TbNat_130

ID 3428

C[C@H]1CO[C@]2(C[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H]1C[C@H](C(=O)O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@@H]3O)CC[C@H]1[C@@]21CO1

Formula: C36H48O16

MW: 736.76 | LogP: -0.86

TPSA: 232.66

Patterns:

Spirocycle

Detail