NP-MRD: Showing NP-Card for (1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate (NP0145614)

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Record Information

Version

2.0

Created at

2022-09-02 00:51:17 UTC

Updated at

2022-09-02 00:51:17 UTC

NP-MRD ID

NP0145614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate

Description

(1R,3R)-3-[(1S,3S,4S,6S,8S,11R,12S,13R,15R,16R)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate is found in Actaea simplex. Based on a literature review very few articles have been published on (1R,3R)-3-[(1S,3S,4S,6S,8S,11R,12S,13R,15R,16R)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202512D          

 48 54  0  0  1  0            999 V2000
    9.4728    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0216    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3165   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.4384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8195    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3697    4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1339    4.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751    5.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223    5.2184    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  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  1  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 16 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44  5  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   -8.4395   -2.9245   -1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9354   -1.5388   -2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1283   -0.9012   -3.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395   -0.9527   -0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7079    0.3330   -0.9992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2256    0.3216   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3940   -2.1472   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    0.2653   -0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2115    0.1619   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4049    1.9740   -1.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6247    1.5253   -1.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0397   -0.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.3588    1.4588    0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4166    0.5802    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7256    0.1813   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0643    2.4660    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3252    2.2447   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5519    2.4662    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446    2.7299   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7534   -0.0931   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4427   -2.2755    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4266   -2.2640   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7859   -1.9628    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0385   -0.6008    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1461   -2.6887    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6627    0.6005    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0626    1.4689    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3029    2.8842    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2767    3.1005    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9198    3.7320   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4360    2.8467   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0369    2.0328   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
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  2  1  1  0
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  5 44  1  0
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  7  9  1  0
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  8 58  1  0
  7 55  1  1
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  6 54  1  0
  5 52  1  6
  1 49  1  0
  1 50  1  0
  1 51  1  0
 44100  1  1
 47101  1  0
 47102  1  0
 47103  1  0
 48104  1  0
 48105  1  0
 48106  1  0
  9 59  1  1
 12 60  1  1
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 16 65  1  6
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 35 89  1  6
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 23 77  1  1
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 33 86  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 22 76  1  0
M  END


  Mrv1652309022202512D          

 48 54  0  0  1  0            999 V2000
    9.4728    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0216    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3165   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.4384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8195    1.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3697    4.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1339    4.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1751    5.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9223    5.2184    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  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  1  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 16 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  1  0  0  0
 44  5  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@@H](OC(C)=O)[C@H]1OC1(C)C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O11/c1-17(13-20(46-18(2)38)30-33(5,6)48-30)25-27(42)29(44)35(8)22-10-9-21-32(3,4)24(47-31-28(43)26(41)19(39)15-45-31)14-23(40)37(21)16-36(22,37)12-11-34(25,35)7/h17,19-26,28-31,39-41,43-44H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,23+,24+,25+,26+,28-,29+,30-,31+,34-,35-,36+,37-/m1/s1

> <INCHI_KEY>
SFDYZBHXSYAEFJ-FHCFXRDMSA-N

> <FORMULA>
C37H58O11

> <MOLECULAR_WEIGHT>
678.86

> <EXACT_MASS>
678.397912688

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.62356994524153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R)-3-[(1S,3S,4S,6S,8S,11R,12S,13R,15R,16R)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl acetate

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.8526341636666666

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.884574057926255

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.164556421134888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9781130114449317

> <JCHEM_POLAR_SURFACE_AREA>
175.51000000000002

> <JCHEM_REFRACTIVITY>
171.3119

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-3-[(1S,3S,4S,6S,8S,11R,12S,13R,15R,16R)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl acetate

> <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      17.683   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.577   8.767   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.212   6.125   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.374   0.232   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.105  -0.088   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.934  -1.807   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.457  -3.256   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.927  -0.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.443  -0.901   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.404   0.818   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.396   1.996   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.714   5.977   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.106   7.762   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.890   8.707   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.317   9.287   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.394  10.825   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.788   9.741   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   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   42                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   42                                             
CONECT   15   14                                                            
CONECT   16   14   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   19   38   39                                             
CONECT   38   37   39                                                       
CONECT   39   38   16   37   40                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    9   14   43                                             
CONECT   43   42                                                            
CONECT   44    5   45   46                                                  
CONECT   45   44   46                                                       
CONECT   46   45   44   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R)-3-[(1S,3S,4S,6S,8S,11R,12S,13R,15R,16R)-4,13-Dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl acetic acid	Generator

Chemical Formula

C₃₇H₅₈O₁₁

Average Mass

678.8600 Da

Monoisotopic Mass

678.39791 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H](OC(C)=O)[C@H]1OC1(C)C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

InChI Identifier

InChI=1S/C37H58O11/c1-17(13-20(46-18(2)38)30-33(5,6)48-30)25-27(42)29(44)35(8)22-10-9-21-32(3,4)24(47-31-28(43)26(41)19(39)15-45-31)14-23(40)37(21)16-36(22,37)12-11-34(25,35)7/h17,19-26,28-31,39-41,43-44H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,23+,24+,25+,26+,28-,29+,30-,31+,34-,35-,36+,37-/m1/s1

InChI Key

SFDYZBHXSYAEFJ-FHCFXRDMSA-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
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
1-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Oxosteroid
16-oxosteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	2.23	ALOGPS
logP	1.85	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	175.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	171.31 m³·mol⁻¹	ChemAxon
Polarizability	74.62 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

163186918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate (NP0145614)

MOL for NP0145614 ((1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D MOL for NP0145614 ((1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D SDF for NP0145614 ((1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D-SDF for NP0145614 ((1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate)

PDB for NP0145614 ((1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D PDB for NP0145614 ((1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate)

SMILES for NP0145614 ((1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate)

INCHI for NP0145614 ((1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate)

Structure for NP0145614 ((1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D Structure for NP0145614 ((1r,3r)-3-[(1s,3s,4s,6s,8s,11r,12s,13r,15r,16r)-4,13-dihydroxy-7,7,12,16-tetramethyl-14-oxo-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2r)-3,3-dimethyloxiran-2-yl]butyl acetate)