NP-MRD: Showing NP-Card for (5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid (NP0148512)

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Record Information

Version

2.0

Created at

2022-09-02 04:16:32 UTC

Updated at

2022-09-02 04:16:32 UTC

NP-MRD ID

NP0148512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206162D          

 54 56  0  0  1  0            999 V2000
   -6.2176    2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6873    1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    2.8297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    3.1162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    1.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785   -0.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -0.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -0.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -0.9623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8805   -0.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398   -2.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108   -3.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -2.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -3.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -0.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    0.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    3.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    4.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    2.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2448    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    2.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3882    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 41 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 36 54  1  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
   -6.5272    4.6677    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076    3.6955    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611    3.5784    2.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7616    4.3961    3.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    5.4566    3.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    7.0126    3.6704 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425    2.6491    2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579    2.5701    3.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1904    0.9605    1.1069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2480    1.2773   -0.0583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2169    0.3614   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    0.9420    0.2061 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9726    0.6981   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    1.0173   -0.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2757    1.0423   -1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163    2.3163   -1.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    0.0805    0.5971 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4926    0.7997    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -1.0847    0.1929 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9724   -1.9683   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8212   -0.5260   -0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0469   -0.7980    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9733   -1.5701    1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3399   -0.2308   -0.1539 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3289    1.2573    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4359   -0.8347    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075   -2.3109    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5372   -0.3622   -3.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0053   -1.6748   -3.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0374   -2.5333   -2.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -3.9245   -2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -4.8081   -2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7213   -4.3619   -2.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -2.0807   -2.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2391   -0.7345   -0.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.4405    0.9988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9901   -0.4266    1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6825   -1.6240    1.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9357   -4.0315    2.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 27  1  0
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 36 89  1  0
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M  END


  Mrv1652309022206162D          

 54 56  0  0  1  0            999 V2000
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   -1.4108   -3.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7326   -2.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -3.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181   -0.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    0.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    3.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    4.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    2.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2448    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    2.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3882    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 41 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 36 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@H](C)C1(O)C(C)OC(CC1OC)OC1C(O)C(OC(COC(C)=O)C1OC(=O)C(=C\C)\N=C=S)[C@]1(O)CC(=O)C(N)=C(C(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N2O17S/c1-8-14(3)31(43)50-16(5)34(46)15(4)49-22(10-21(34)47-7)52-27-25(39)29(33(45)11-19(38)24(35)23(28(33)40)30(41)42)51-20(12-48-17(6)37)26(27)53-32(44)18(9-2)36-13-54/h9,14-16,20-22,25-27,29,39,45-46H,8,10-12,35H2,1-7H3,(H,41,42)/b18-9-/t14-,15?,16+,20?,21?,22?,25?,26?,27?,29?,33-,34?/m0/s1

> <INCHI_KEY>
APOXLHGBQWCHJE-OMHYEUOESA-N

> <FORMULA>
C34H46N2O17S

> <MOLECULAR_WEIGHT>
786.8

> <EXACT_MASS>
786.251719203

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
77.72618240159761

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.1757552896666656

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.312945745858155

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.66122989153563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6681412106249462

> <JCHEM_POLAR_SURFACE_AREA>
286.33

> <JCHEM_REFRACTIVITY>
184.8797

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.606   4.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.616   3.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.100   3.835   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -8.573   5.282   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -7.056   5.549   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -5.540   5.817   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -8.110   2.655   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.636   1.208   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.593   2.923   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.603   1.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.130   0.296   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.647   0.028   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.173  -1.419   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.690  -1.686   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.680  -0.506   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.217  -3.133   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.140  -0.884   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.623  -0.617   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.634  -1.796   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.644  -0.617   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.967  -2.566   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.967  -4.106   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.301  -4.876   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.634  -4.876   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.634  -6.416   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.300  -4.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.034  -4.876   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.367  -4.106   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.034  -6.416   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.300  -2.566   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.034  -1.796   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.097   0.831   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.580   1.098   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.087   2.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.560   3.457   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.043   3.725   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.517   5.172   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   5.439   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.527   6.887   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.463   8.066   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.990   4.260   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.980   5.439   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.324   1.950   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.657   4.260   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.991   1.950   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.325   4.260   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.325   5.800   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.658   3.490   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.992   4.260   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.463   2.813   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.453   1.633   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.053   2.545   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   21   30                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   19   31                                                  
CONECT   31   30                                                            
CONECT   32   18   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   10   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   54                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43   52                                             
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   41   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   36                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆N₂O₁₇S

Average Mass

786.8000 Da

Monoisotopic Mass

786.25172 Da

IUPAC Name

(5R)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1R)-1-{[(2S)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2Z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@H](C)C1(O)C(C)OC(CC1OC)OC1C(O)C(OC(COC(C)=O)C1OC(=O)C(=C\C)\N=C=S)[C@]1(O)CC(=O)C(N)=C(C(O)=O)C1=O

InChI Identifier

InChI=1S/C34H46N2O17S/c1-8-14(3)31(43)50-16(5)34(46)15(4)49-22(10-21(34)47-7)52-27-25(39)29(33(45)11-19(38)24(35)23(28(33)40)30(41)42)51-20(12-48-17(6)37)26(27)53-32(44)18(9-2)36-13-54/h9,14-16,20-22,25-27,29,39,45-46H,8,10-12,35H2,1-7H3,(H,41,42)/b18-9-/t14-,15?,16+,20?,21?,22?,25?,26?,27?,29?,33-,34?/m0/s1

InChI Key

APOXLHGBQWCHJE-OMHYEUOESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces paulus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.92	ALOGPS
logP	1.18	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	286.33 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	184.88 m³·mol⁻¹	ChemAxon
Polarizability	77.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid (NP0148512)

MOL for NP0148512 ((5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D MOL for NP0148512 ((5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D SDF for NP0148512 ((5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D-SDF for NP0148512 ((5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

PDB for NP0148512 ((5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D PDB for NP0148512 ((5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

SMILES for NP0148512 ((5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

INCHI for NP0148512 ((5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

Structure for NP0148512 ((5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)

3D Structure for NP0148512 ((5r)-5-{6-[(acetyloxy)methyl]-3-hydroxy-4-({5-hydroxy-4-methoxy-6-methyl-5-[(1r)-1-{[(2s)-2-methylbutanoyl]oxy}ethyl]oxan-2-yl}oxy)-5-{[(2z)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2-amino-5-hydroxy-3,6-dioxocyclohex-1-ene-1-carboxylic acid)