NP-MRD: Showing NP-Card for (2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid (NP0238471)

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Record Information

Version

2.0

Created at

2022-09-06 21:52:22 UTC

Updated at

2022-09-06 21:52:22 UTC

NP-MRD ID

NP0238471

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid

Description

Bafilomycin C2 belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid is found in Streptomyces griseus. Based on a literature review very few articles have been published on Bafilomycin C2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223522D          

 52 53  0  0  0  0            999 V2000
    1.2887   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -0.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    2.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099    3.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -1.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065   -1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -2.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -2.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -3.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -4.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -6.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1566   -7.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -8.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -9.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -8.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -6.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -6.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -6.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -6.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -4.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -1.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 30 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

     RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
    0.3444   -2.4706    3.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -2.5007    3.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -2.0769    2.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -2.7861    1.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -2.5853    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   -3.8085    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -1.5305    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038   -0.1888    1.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3354   -0.3266    2.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6011    0.5797    0.9456 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6513    1.7489    1.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473    0.8711   -0.4891 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2744    1.4386   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    1.9225   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    1.8919   -2.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964    1.5605   -3.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532    2.1343   -3.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    2.4665   -2.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.7088   -2.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    0.3311   -1.8624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6072   -0.4827   -3.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -1.2806   -3.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548   -0.2716   -0.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3376    0.6061   -0.8077 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6048    1.8618   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -0.1139   -0.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5378   -0.6322    0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3403    1.3938   -1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5624   -0.5811    2.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004    1.2046    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    0.9036    0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6415    1.2316    0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6928    3.6205    2.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7597   -0.5339   -0.2988 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.7815   -2.7186   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8092   -3.1157   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 83  1  6
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 38100  1  0
 39101  1  0
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 45107  1  6
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 47110  1  0
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 48112  1  0
 48113  1  0
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 32 94  1  0
 32 95  1  0
 32 96  1  0
M  END


  Mrv1652309062223522D          

 52 53  0  0  0  0            999 V2000
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    0.2099    3.2056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5368    1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2011   -1.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2206   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -2.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6903   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -2.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -4.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -3.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -4.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -6.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711   -6.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -7.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -8.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -9.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -8.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -6.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -6.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -6.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132   -6.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -4.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -1.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -2.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 30 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0238471

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1\C=C\C=C(C)\CC(C)C(O)C(C)\C=C(/C)\C=C(OC)\C(=O)OC1C(C)C(O)C(C)C1(CC(OC(=O)\C=C\C(O)=O)C(C)C(O1)C(C)C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-

> <INCHI_KEY>
JJWSROGFOAZFRD-QXJRIXSMSA-N

> <FORMULA>
C40H62O12

> <MOLECULAR_WEIGHT>
734.924

> <EXACT_MASS>
734.424127436

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
80.06012493890638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl)oxy]-4-oxobut-2-enoic acid

> <JCHEM_LOGP>
6.581539553333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.455831733589957

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.143550936910594

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7343526104475088

> <JCHEM_POLAR_SURFACE_AREA>
167.27999999999997

> <JCHEM_REFRACTIVITY>
200.39420000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.406  -0.855   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.937  -0.392   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.198  -1.433   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.440  -0.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.074   0.974   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.464   0.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.309   2.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.398   3.738   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.438   4.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.919   4.537   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.392   5.984   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.441   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.508   6.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.936   4.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.735   3.088   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.600   2.048   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.977   2.178   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.611   0.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.846  -0.840   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.935  -2.082   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.975  -3.218   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.479  -2.884   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.618  -2.881   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.145  -4.328   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.662  -4.596   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.155  -5.508   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.639  -5.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.682  -6.955   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.198  -7.222   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.692  -8.135   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.702  -6.955   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.185  -7.222   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.026  -8.905   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.026 -10.445   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.359 -11.215   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.359 -12.755   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.026 -13.525   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.693 -13.525   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.693 -15.065   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.027 -15.835   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.027 -17.375   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.360 -15.065   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.692 -11.215   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.692 -12.755   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.358 -10.445   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.025 -11.215   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.309 -10.445   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.025 -12.755   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.358  -8.905   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.096  -3.115   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.600  -2.749   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -0.310  -3.991   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   50                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33   49                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   34   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   45   30                                                       
CONECT   50   23   51                                                       
CONECT   51   50    3   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₁₂

Average Mass

734.9240 Da

Monoisotopic Mass

734.42413 Da

IUPAC Name

(2E)-4-[(2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-2-methoxy-5-methyl-6-(propan-2-yl)oxan-4-yl)oxy]-4-oxobut-2-enoic acid

Traditional Name

(2E)-4-[(2-{3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1\C=C\C=C(C)\CC(C)C(O)C(C)\C=C(/C)\C=C(OC)\C(=O)OC1C(C)C(O)C(C)C1(CC(OC(=O)\C=C\C(O)=O)C(C)C(O1)C(C)C)OC

InChI Identifier

InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-

InChI Key

JJWSROGFOAZFRD-QXJRIXSMSA-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 griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Ketal
Fatty acid ester
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	6.58	ChemAxon
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	200.39 m³·mol⁻¹	ChemAxon
Polarizability	80.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018565

Chemspider ID

8592949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10417517

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid (NP0238471)

MOL for NP0238471 ((2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

3D MOL for NP0238471 ((2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

3D SDF for NP0238471 ((2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

3D-SDF for NP0238471 ((2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

PDB for NP0238471 ((2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

3D PDB for NP0238471 ((2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

SMILES for NP0238471 ((2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

INCHI for NP0238471 ((2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

Structure for NP0238471 ((2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)

3D Structure for NP0238471 ((2e)-4-[(2-{3-hydroxy-4-[(4e,6e,12e,14z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-6-isopropyl-2-methoxy-5-methyloxan-4-yl)oxy]-4-oxobut-2-enoic acid)