NP-MRD: Showing NP-Card for 3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid (NP0217817)

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Record Information

Version

2.0

Created at

2022-09-05 18:16:40 UTC

Updated at

2022-09-05 18:16:40 UTC

NP-MRD ID

NP0217817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid

Description

3-{[2-({15-[4-(Acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. 3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid is found in Actaea simplex. 3-{[2-({15-[4-(Acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511432D          

 53 59  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  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
    7.3319    3.3939    0.0000 C   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
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728    3.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 C   0  0  0  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
    5.5020    2.2041    0.0000 C   0  0  0  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  0  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  0  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  0  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  0  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  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  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  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  0  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  0  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
   -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  0  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  0  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  0  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  0  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
   -2.6317    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.6335    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 31 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
 14 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 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
 42 43  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
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
  -10.3152   -1.5520   -0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9473   -1.8224   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5250   -2.9637   -0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0436   -0.7641   -0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6999   -0.9738    0.1910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7933   -0.4769   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -0.6037   -0.6085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0199   -2.0617   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    0.0116   -1.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0001    1.4447   -1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9158    2.0131   -2.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    2.1613   -1.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1196    2.0300    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    1.5448   -1.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5124    2.2546   -2.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    1.7270   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    2.7363   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040    3.0203   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1280    1.7652    0.4129 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1246    1.1473   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.2034   -0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    0.7291   -1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -0.0642    0.1237 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1149    0.0071   -0.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756   -1.0187   -0.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3785   -0.5987   -1.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751   -1.7723   -2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7846   -2.4916   -1.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2445   -3.5921   -2.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2602   -3.9419   -0.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6994   -0.8821    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9233   -0.5714    1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682   -1.0810    2.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    0.3386    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283    0.4840    3.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731   -0.1171    4.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9460    1.2713    4.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -0.2527    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660   -0.4258    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.8309    0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0492    1.4923    1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.8875    0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0787   -0.3745    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -0.7793   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.0966   -1.7672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7187   -0.2294   -3.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260   -0.1948    1.4615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7609    1.2666    1.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453    0.5368    2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0209    0.4449    1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4983    2.1849   -3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    1.9875   -3.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    3.4072   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.6704    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1687    1.6912   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    2.6547   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7385    0.1745   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -1.3540   -3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3417   -0.5817    2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3164    2.0858    3.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1814    0.7145    3.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 83  1  0
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 39 91  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
M  END


  Mrv1533004251511432D          

 53 59  0  0  0  0            999 V2000
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    9.4728    3.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9608    1.0193    0.0000 C   0  0  0  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
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    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  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  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  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  0  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
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    4.6774    2.2309    0.0000 C   0  0  0  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
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   -1.0362   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7241    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -0.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.6335    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 31 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
 14 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 28 38  1  0  0  0  0
 38 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
 42 43  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
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(OC(C)=O)C1OC1(C)C)C1C(=O)C(O)C2(C)C3=CCC4C5(CC35CCC12C)CCC(OC1OCC(O)C(O)C1OC(=O)CC(O)=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O13/c1-19(15-22(50-20(2)41)33-36(5,6)53-33)28-30(47)32(48)38(8)24-10-9-23-35(3,4)25(11-12-39(23)18-40(24,39)14-13-37(28,38)7)51-34-31(29(46)21(42)17-49-34)52-27(45)16-26(43)44/h10,19,21-23,25,28-29,31-34,42,46,48H,9,11-18H2,1-8H3,(H,43,44)

> <INCHI_KEY>
ULGHYIMFMJRKCP-UHFFFAOYSA-N

> <FORMULA>
C40H58O13

> <MOLECULAR_WEIGHT>
746.891

> <EXACT_MASS>
746.387741928

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.13871754088402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.0840136116666645

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.54588297791556

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.541148575701442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.527302962270155

> <JCHEM_POLAR_SURFACE_AREA>
198.64999999999998

> <JCHEM_REFRACTIVITY>
186.18560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.212   6.125   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.683   7.130   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.577   8.767   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.106   7.762   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.890   8.707   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.317   9.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.394  10.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.788   9.741   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.374   0.232   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.105  -0.088   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.934  -1.807   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.457  -3.256   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.927  -0.630   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.443  -0.901   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.404   0.818   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.396   1.996   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.912   1.725   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.905   2.902   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.436   0.276   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.952   0.005   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.475  -1.443   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -7.944   1.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   36                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   36                                             
CONECT   20   19                                                            
CONECT   21   19   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24   32   33                                             
CONECT   32   31   33                                                       
CONECT   33   32   21   31   34                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   14   19   37                                             
CONECT   37   36                                                            
CONECT   38   28   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   39   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0,.0,.0,]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoate	Generator
3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₄₀H₅₈O₁₃

Average Mass

746.8910 Da

Monoisotopic Mass

746.38774 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CC(OC(C)=O)C1OC1(C)C)C1C(=O)C(O)C2(C)C3=CCC4C5(CC35CCC12C)CCC(OC1OCC(O)C(O)C1OC(=O)CC(O)=O)C4(C)C

InChI Identifier

InChI=1S/C40H58O13/c1-19(15-22(50-20(2)41)33-36(5,6)53-33)28-30(47)32(48)38(8)24-10-9-23-35(3,4)25(11-12-39(23)18-40(24,39)14-13-37(28,38)7)51-34-31(29(46)21(42)17-49-34)52-27(45)16-26(43)44/h10,19,21-23,25,28-29,31-34,42,46,48H,9,11-18H2,1-8H3,(H,43,44)

InChI Key

ULGHYIMFMJRKCP-UHFFFAOYSA-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
15-hydroxysteroid
Hydroxysteroid
16-oxosteroid
Oxosteroid
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Sugar acid
Oxane
1,3-dicarbonyl compound
Monosaccharide
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Cyclic ketone
Acetal
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
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	3.84	ALOGPS
logP	3.08	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	198.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	186.19 m³·mol⁻¹	ChemAxon
Polarizability	79.14 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

85254505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid (NP0217817)

MOL for NP0217817 (3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0217817 (3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0217817 (3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0217817 (3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

PDB for NP0217817 (3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0217817 (3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0217817 (3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0217817 (3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

Structure for NP0217817 (3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0217817 (3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acid)