NP-MRD: Showing NP-Card for (1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate (NP0205355)

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Record Information

Version

2.0

Created at

2022-09-05 01:15:02 UTC

Updated at

2022-09-05 01:15:02 UTC

NP-MRD ID

NP0205355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate

Description

(1S,3R,6R,8R,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadec-10-en-17-yl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate is found in Actaea simplex. Based on a literature review very few articles have been published on (1S,3R,6R,8R,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadec-10-en-17-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203152D          

 48 54  0  0  1  0            999 V2000
    0.9385   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -0.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1901   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3779   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3387    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190    1.4789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4311    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    3.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4599    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    2.8855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8357    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3492    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0560    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    1.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8782    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8649   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5540   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058   -1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -2.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9905   -2.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8939   -0.9107    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  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  1  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 40  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 36 47  1  0  0  0  0
  5 47  1  0  0  0  0
 30 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
    2.2551   -1.5362    4.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.8042    3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0733    0.2288    3.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -1.1879    2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -0.4110    1.0775 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4105   -1.3062    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -0.7317   -0.4950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1670   -1.8217   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.7323   -0.5364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5583   -1.0206    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -0.3411    0.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217   -0.3941   -0.3849 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8655    0.3752   -0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0466   -0.3972   -0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8085    0.1386   -1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1386   -0.1973   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7152    0.4190    0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1364    1.6980    0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1507   -0.4242    1.2060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6152    0.1379    2.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6556   -0.3654    1.1660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1261   -1.4084    1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9564    0.0908   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -0.9680   -2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770    1.3918   -2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    0.3590   -1.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7762    0.5489   -2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.8866   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    0.2911   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    0.7107   -1.0500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7622    2.1548   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.5681   -2.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9455    0.2705   -2.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8978   -0.1355    0.5493 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7443    0.0200    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    0.4898    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868   -0.2639    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -1.2247    1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7117    0.0772    1.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0442    1.4265    1.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4291    0.8989    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    1.6534   -1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    0.6143   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261   -0.2342   -0.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.3059   -1.3105   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8024    0.4633    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2761   -0.4542   -3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -1.6815   -2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416   -1.5884   -2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    1.7109   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487    2.2516   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192    1.3494   -3.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    1.3061   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    1.4045   -3.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -0.3018   -3.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5930    2.6950   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3178   -0.3358   -2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6019    1.5381    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9233    0.6979    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5654    0.4101   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0093    2.3155   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431    2.3556   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5973    0.9780   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218   -0.0663   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    1.5180   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3495    0.1005    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -2.3480   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052203152D          

 48 54  0  0  1  0            999 V2000
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   -3.1796    3.0307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4599    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8357    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3492    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0560    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    1.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8782    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8649   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5540   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0058   -1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9905   -2.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -2.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8939   -0.9107    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  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  1  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 42 40  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 36 47  1  0  0  0  0
  5 47  1  0  0  0  0
 30 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0205355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@@H]4[C@]5(C[C@@]35C[C@@H](OC(C)=O)[C@]12C)CC[C@@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,9,11-16H2,1-8H3/t17-,20+,21+,23-,24-,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1

> <INCHI_KEY>
OCINLUMMCFTHHP-RHXFHFAYSA-N

> <FORMULA>
C37H54O11

> <MOLECULAR_WEIGHT>
674.828

> <EXACT_MASS>
674.366612559

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.39829476281173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6R,8R,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate

> <JCHEM_LOGP>
1.9311871763333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.856467595868537

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.155369923282427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668373

> <JCHEM_POLAR_SURFACE_AREA>
172.35000000000002

> <JCHEM_REFRACTIVITY>
171.30810000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6R,8R,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-10-en-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.752  -3.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.268  -4.117   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.791  -5.566   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.261  -2.940   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.737  -1.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.221  -1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.698   0.228   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.706  -0.949   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.182   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.850   1.041   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.366   1.312   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.889   2.761   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.405   3.032   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.928   4.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.935   5.657   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.458   7.106   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.419   5.386   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.427   6.564   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.896   3.938   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.380   3.667   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.857   2.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.189   2.992   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.327   3.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.341   1.947   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.652   3.125   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.168   2.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.691   1.405   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.207   1.134   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.838   2.629   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.423   2.079   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.373   3.618   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.697   1.215   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.146   1.738   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.269  -0.264   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.215  -1.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.634  -2.907   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.740  -1.269   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.685  -2.485   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.211  -2.275   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.105  -3.912   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.316  -5.437   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.889  -4.857   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.760  -5.904   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.519  -4.154   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.730  -0.314   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.402  -1.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   29                                             
CONECT    8    7    9                                                       
CONECT    9    8    7   10   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23    9   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    7   30                                                  
CONECT   30   29   31   32   47                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   47                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42   44                                                       
CONECT   44   43   42   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   36    5   30   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,6R,8R,12S,13R,15R,16R,17R)-15-[(2R)-4-[(2R)-3,3-Dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0,.0,.0,]octadec-10-en-17-yl acetic acid	Generator

Chemical Formula

C₃₇H₅₄O₁₁

Average Mass

674.8280 Da

Monoisotopic Mass

674.36661 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@@H]4[C@]5(C[C@@]35C[C@@H](OC(C)=O)[C@]12C)CC[C@@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C4(C)C

InChI Identifier

InChI=1S/C37H54O11/c1-17(13-19(39)30-33(5,6)48-30)25-27(42)29(44)34(7)22-10-9-21-32(3,4)23(47-31-28(43)26(41)20(40)15-45-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)46-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-44H,9,11-16H2,1-8H3/t17-,20+,21+,23-,24-,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1

InChI Key

OCINLUMMCFTHHP-RHXFHFAYSA-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
Actaea simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
23-oxosteroid
Steroid ester
Oxosteroid
16-oxosteroid
Hydroxysteroid
15-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	1.93	ChemAxon
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.31 m³·mol⁻¹	ChemAxon
Polarizability	73.4 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162843797

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate (NP0205355)

MOL for NP0205355 ((1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate)

3D MOL for NP0205355 ((1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate)

3D SDF for NP0205355 ((1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate)

3D-SDF for NP0205355 ((1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate)

PDB for NP0205355 ((1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate)

3D PDB for NP0205355 ((1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate)

SMILES for NP0205355 ((1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate)

INCHI for NP0205355 ((1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate)

Structure for NP0205355 ((1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate)

3D Structure for NP0205355 ((1s,3r,6r,8r,12s,13r,15r,16r,17r)-15-[(2r)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-17-yl acetate)