NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate (NP0238390)

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Record Information

Version

2.0

Created at

2022-09-06 21:46:55 UTC

Updated at

2022-09-06 21:46:56 UTC

NP-MRD ID

NP0238390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate

Description

3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate is found in Daedalea dickinsii. 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505342D          

 49 53  0  0  0  0            999 V2000
    2.1877   -6.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679   -6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380   -5.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -6.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -7.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988   -8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -8.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -9.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833  -10.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020  -10.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997   -9.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788   -8.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -8.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -7.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207  -10.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416  -10.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626  -11.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648  -12.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858  -13.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462  -12.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878  -13.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420  -12.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252  -11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066  -11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856  -10.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -7.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -7.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -8.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -6.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085   -7.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -6.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485   -6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287   -5.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988   -4.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587   -3.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688   -5.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4789   -5.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389   -7.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -6.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -7.4671    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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
 41 44  1  0  0  0  0
 44 45  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
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
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   -4.0843    3.9568   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    3.1745   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794    2.0323   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1869   -0.1445    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9601   -2.1946    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609   -3.1298    1.6138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7131   -3.1424    1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251   -3.4613    0.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221   -4.5181    1.2000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9178   -5.3823    1.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2264   -4.4719   -0.2002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7505   -5.7210   -0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -3.4285   -0.2102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9751   -3.9783    0.3432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    1.4916   -0.0601 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1907    2.4835   -1.0664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7368    3.6655   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    4.8669   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    6.1394   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    4.9460   -2.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    1.7588   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    1.1948   -0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4554    2.2545    0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.3255   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -0.9440   -0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -1.5364   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7480    0.4671    0.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9383    0.3070    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6442   -1.8710    1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3874   -1.3419   -0.4734 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2618   -0.0278    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.9154   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156    4.5249    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    5.5076    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0305    5.8227    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1463    2.4441   -2.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    1.8815    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    2.6512    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    3.1070    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866   -1.5857   -2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -2.6184   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -1.5719    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.8013   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7306   -0.7475    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    1.0003    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3956   -2.1882   -3.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0396    6.0847   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655    5.0193    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4648    4.5338    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
 48 47  1  0
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 46101  1  0
 46102  1  0
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  9 57  1  1
 11 58  1  1
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 12 60  1  0
 13 61  1  0
 14 62  1  1
 15 63  1  0
 16 64  1  6
 17 65  1  0
 18 66  1  6
 19 67  1  0
M  END


  Mrv1533004201505342D          

 49 53  0  0  0  0            999 V2000
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    6.0020  -10.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997   -9.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788   -8.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601   -8.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7864   -7.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229  -10.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207  -10.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416  -10.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4626  -11.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648  -12.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858  -13.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462  -12.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1878  -13.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420  -12.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252  -11.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066  -11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856  -10.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408   -7.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -7.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -8.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -6.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085   -7.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2384   -6.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0485   -6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287   -5.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988   -4.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587   -3.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688   -5.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4789   -5.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389   -7.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886   -6.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -7.4671    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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
 41 44  1  0  0  0  0
 44 45  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
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CCC(C1C(CC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)OC(C)=O)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O10/c1-20(2)21(3)10-11-23(34(46)49-35-33(45)32(44)31(43)27(19-40)48-35)30-26(47-22(4)41)18-39(9)25-12-13-28-36(5,6)29(42)15-16-37(28,7)24(25)14-17-38(30,39)8/h20,23,26-28,30-33,35,40,43-45H,3,10-19H2,1-2,4-9H3

> <INCHI_KEY>
RSBAXXTZWHYISF-UHFFFAOYSA-N

> <FORMULA>
C39H60O10

> <MOLECULAR_WEIGHT>
688.899

> <EXACT_MASS>
688.418648132

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.53889398974195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.415170930333331

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194598652302844

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196153074508585

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936792361744

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
182.06500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       4.084 -13.066   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.588 -11.610   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.580 -10.446   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.100 -11.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.604  -9.864   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.108 -12.484   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621 -12.192   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.629 -13.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.125 -14.812   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.651 -15.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.621 -16.799   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.076 -17.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.024 -18.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.676 -18.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.204 -18.912   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.133 -17.684   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.534 -16.265   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.006 -16.075   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.801 -14.756   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.803 -20.331   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.732 -19.103   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.331 -20.522   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.930 -21.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.001 -23.168   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.600 -24.587   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.473 -22.978   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.551 -24.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.972 -23.321   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.874 -21.559   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.346 -21.369   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.747 -19.950   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.423 -14.330   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.004 -14.929   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.814 -16.457   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.776 -14.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.141 -13.066   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.149 -14.230   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.645 -11.610   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.157 -11.319   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.661  -9.864   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.174  -9.573   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.678  -8.118   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.670  -6.954   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.182 -10.737   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.694 -10.446   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.678 -12.192   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.686 -13.357   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.165 -12.484   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.661 -13.939   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   31                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    9   12   19                                             
CONECT   19   18                                                            
CONECT   20   15   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   14                                                       
CONECT   32   10   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    8   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid	Generator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid	Generator

Chemical Formula

C₃₉H₆₀O₁₀

Average Mass

688.8990 Da

Monoisotopic Mass

688.41865 Da

IUPAC Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

Traditional Name

3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[13-(acetyloxy)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CCC(C1C(CC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)OC(C)=O)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H60O10/c1-20(2)21(3)10-11-23(34(46)49-35-33(45)32(44)31(43)27(19-40)48-35)30-26(47-22(4)41)18-39(9)25-12-13-28-36(5,6)29(42)15-16-37(28,7)24(25)14-17-38(30,39)8/h20,23,26-28,30-33,35,40,43-45H,3,10-19H2,1-2,4-9H3

InChI Key

RSBAXXTZWHYISF-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
Daedalea dickinsii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid ester
3-oxosteroid
Oxosteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Primary 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	4.28	ALOGPS
logP	4.42	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	182.06 m³·mol⁻¹	ChemAxon
Polarizability	77.54 Å³	ChemAxon
Number of Rings	5	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

72764601

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate (NP0238390)

MOL for NP0238390 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D MOL for NP0238390 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D SDF for NP0238390 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D-SDF for NP0238390 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

PDB for NP0238390 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D PDB for NP0238390 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

SMILES for NP0238390 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

INCHI for NP0238390 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

Structure for NP0238390 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)

3D Structure for NP0238390 (3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 2-[2-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoate)