Compounds

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Jasen preklop med dedupliciranimi compounds in posameznimi samples.

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Regex Pattern / motif 25 results

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25 results for Pattern / motif query

Cards

Pattern / motif 25 results DB fairmol

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Query interpretation

Pattern registry Vnos: epoxide Epoxide

Select ID 382 DB fairmol

OHD_Leishmania_329

ID 382

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:

Epoxide

Detail

Select ID 494 DB fairmol

OHD_TbNat_130

ID 494

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:

Epoxide

Detail

Select ID 579 DB fairmol

OHD_TbNat_104

ID 579

CC(C)=CC[C@@]12O[C@@H]1C(=O)c1c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O

Formula: C21H24O10

MW: 436.41 | LogP: -0.56

TPSA: 166.28

Patterns:

Epoxide

Detail

Select ID 591 DB fairmol

OHD_Leishmania_45

ID 591

CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@H](OC(=O)/C=C\c2ccccc2)[C@H]1OC(=O)/C=C\c1ccccc1

Formula: C41H46O17

MW: 810.80 | LogP: 0.36

TPSA: 238.73

Patterns:

Epoxide

Detail

Select ID 863 DB fairmol

TC258

ID 863

C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21O[C@@H]1CO

Formula: C23H33NO6

MW: 419.52 | LogP: 2.51

TPSA: 111.88

Patterns:

Epoxide

Detail

Select ID 1025 DB fairmol

OHD_TbNat_132

ID 1025

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:

Epoxide

Detail

Select ID 1033 DB fairmol

OHD_TbNat_130

ID 1033

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:

Epoxide

Detail

Select ID 1349 DB fairmol

TC268

ID 1349

C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)NCCOCCOCCNC(=S)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)[C@H]1[C@H]3CC[C@@]4(O[C@@H]4CO)[C@@]3(C)CC[C@@H]12

Formula: C50H58N4O12S

MW: 939.10 | LogP: 5.54

TPSA: 222.19

Patterns:

Epoxide

Detail

Select ID 3319 DB fairmol

TC265

ID 3319

C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]3NC(=O)N[C@@H]31)[C@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@@]21O[C@@H]1CO

Formula: C39H61N5O9S

MW: 776.01 | LogP: 2.41

TPSA: 192.37

Patterns:

Epoxide

Detail

Select ID 3350 DB fairmol

OHD_Leishmania_45

ID 3350

CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]1OC(=O)/C=C\c1ccccc1

Formula: C41H46O17

MW: 810.80 | LogP: 0.36

TPSA: 238.73

Patterns:

Epoxide

Detail

Select ID 3839 DB fairmol

OHD_TbNat_103

ID 3839

CC(C)=CC[C@@]12O[C@@H]1[C@@H](O)c1c(O)ccc(O)c1C2=O

Formula: C15H16O5

MW: 276.29 | LogP: 1.82

TPSA: 90.29

Patterns:

Epoxide

Detail

Select ID 3922 DB fairmol

OHD_TbNat_131

ID 3922

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:

Epoxide

Detail

Select ID 3946 DB fairmol

TC258

ID 3946

C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)O)[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21O[C@@H]1CO

Formula: C23H33NO6

MW: 419.52 | LogP: 2.51

TPSA: 111.88

Patterns:

Epoxide

Detail

Select ID 4230 DB fairmol

OHD_TbNat_103

ID 4230

CC(C)=CC[C@@]12O[C@@H]1[C@H](O)c1c(O)ccc(O)c1C2=O

Formula: C15H16O5

MW: 276.29 | LogP: 1.82

TPSA: 90.29

Patterns:

Epoxide

Detail

Select ID 4251 DB fairmol

TC268

ID 4251

C[C@]12CC[C@H](O)CC1=C/C(=N/OCC(=O)NCCOCCOCCNC(=S)Nc1ccc3c(c1)C(=O)OC31c3ccc(O)cc3Oc3cc(O)ccc31)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21O[C@@H]1CO

Formula: C50H58N4O12S

MW: 939.10 | LogP: 5.54

TPSA: 222.19

Patterns:

Epoxide

Detail

Select ID 4496 DB fairmol

OHD_TbNat_130

ID 4496

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:

Epoxide

Detail

Select ID 4497 DB fairmol

OHD_TbNat_131

ID 4497

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:

Epoxide

Detail

Select ID 4795 DB fairmol

OHD_Leishmania_45

ID 4795

CC(=O)O[C@H]1[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)O[C@H](C)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1OC(=O)/C=C/c1ccccc1

Formula: C41H46O17

MW: 810.80 | LogP: 0.36

TPSA: 238.73

Patterns:

Epoxide

Detail

Select ID 4921 DB fairmol

OHD_TbNat_130

ID 4921

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:

Epoxide

Detail

Select ID 5219 DB fairmol

OHD_TbNat_130

ID 5219

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:

Epoxide

Detail

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