NP-MRD: Showing NP-Card for [13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate (NP0212804)

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Record Information

Version

2.0

Created at

2022-09-05 11:34:52 UTC

Updated at

2022-09-05 11:34:52 UTC

NP-MRD ID

NP0212804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate

Description

[13-(Acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]Pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. [13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate is found in Croton tiglium. [13-(Acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]Pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519212D          

 48 51  0  0  0  0            999 V2000
   -4.9985   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -5.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -7.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581   -6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464   -6.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5608   -6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0752   -5.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5293   -5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7791   -5.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3766   -6.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1446   -6.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7896   -6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5575   -6.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666   -7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6780   -7.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2657   -7.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4650   -8.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3478   -7.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7058   -8.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   -8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3044   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8396  -10.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -9.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465   -9.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1195   -8.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388   -8.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148   -8.0157    0.0000 C   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 22 48  1  0  0  0  0
M  END

     RDKit          3D

108111  0  0  0  0  0  0  0  0999 V2000
   12.9466    0.3025    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3011   -1.1128    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2774   -1.5583   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1080   -1.6763   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2341   -0.5181   -2.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806   -0.1593   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0426   -0.8897    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0471   -0.4327    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    0.8665    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2224    1.1317    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269    0.1386    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    0.6067    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    1.9239    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    2.1639   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    1.4708   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -0.0070   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711   -0.5322   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -0.2738    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558    0.2021    1.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.5474   -0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349   -0.2793    0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -0.6225    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    0.3865    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268    0.5193   -0.3630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2994    1.7002    0.3847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7291    2.9546   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138    4.1464    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    3.3449   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7620    1.8847    0.0948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5358    1.9011    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8669    2.0751    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4709    2.0370    2.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5993    2.2719    0.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1457    1.0318   -1.0930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4369    1.2709   -1.4996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830   -0.4418   -0.8811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6891   -1.0349   -2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070   -0.6406   -0.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0385   -0.6394    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0986   -1.9908   -0.3782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1585   -2.9826   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6119   -4.1022    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3870   -5.2987    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440   -3.9544    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498   -4.8925    0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408   -2.4706    0.4659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0041   -2.0682    1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -2.0200   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1128    0.4197    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8120    0.8063    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7938    0.9373   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3824   -1.2388    0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6676   -1.7797    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0874   -0.9584   -1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8287   -2.5840   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5011   -2.5856   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4685   -1.9791   -2.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6251   -0.6356   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8274    0.4176   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7310    0.7906   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5528   -1.8358    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593   -0.3419    2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -1.2110    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2189    1.6921    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    2.1842    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    0.1572   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567   -0.8779    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.1434    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    0.8276    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    2.2638    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    2.6783    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    3.2909   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    2.1121   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    1.7775    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    1.9145   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.5066    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963   -0.2661   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.0634   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185   -1.6169   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -0.8385    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495    0.8121    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8859    1.3148    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    0.6507   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587    1.7177    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7482    3.8167    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9235    4.7966    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7072    4.7679    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049    4.2961   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8917    2.6046   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4271    3.5383   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1370    1.1751    2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6780    1.9650    3.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0808    2.9562    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5032    1.3491   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263    2.0790   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7648   -0.8800   -0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262   -0.5516   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650   -2.1201   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5882   -0.7077   -2.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4181   -0.2166    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122   -2.1069   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2436   -2.8191   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819   -6.1310    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1440   -5.5819    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8987   -5.1078    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2100   -2.8630    2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -2.6689    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.0774   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  2  0
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 11 12  1  0
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 48 22  1  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
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 12 69  1  0
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 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
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 17 79  1  0
 21 80  1  0
 21 81  1  0
 23 82  1  0
 24 83  1  6
 25 84  1  1
 27 85  1  0
 27 86  1  0
 27 87  1  0
 28 88  1  0
 28 89  1  0
 28 90  1  0
 32 91  1  0
 32 92  1  0
 32 93  1  0
 34 94  1  6
 35 95  1  0
 36 96  1  1
 37 97  1  0
 37 98  1  0
 37 99  1  0
 39100  1  0
 40101  1  6
 41102  1  0
 43103  1  0
 43104  1  0
 43105  1  0
 47106  1  0
 48107  1  0
 48108  1  0
M  END


  Mrv1533004151519212D          

 48 51  0  0  0  0            999 V2000
   -4.9985   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -8.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4317   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0041   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -5.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475   -7.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8620   -6.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5764   -7.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2581   -6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464   -6.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5608   -6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0752   -5.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5293   -5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7791   -5.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3766   -6.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1446   -6.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7896   -6.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5575   -6.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666   -7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6780   -7.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2657   -7.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4650   -8.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3478   -7.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7058   -8.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353   -8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3044   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166   -9.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8396  -10.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -9.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465   -9.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1195   -8.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3388   -8.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148   -8.0157    0.0000 C   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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC2C3C(C)(C)C3(OC(C)=O)C(O)C(C)C2(O)C2C=C(C)C(=O)C2(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h11-12,14-15,23-24,28,31-32,34,36,44-46H,7-10,13,16-22,25-26H2,1-6H3

> <INCHI_KEY>
YSXDURFMHDUCMP-UHFFFAOYSA-N

> <FORMULA>
C40H60O8

> <MOLECULAR_WEIGHT>
668.912

> <EXACT_MASS>
668.428818892

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.97194876539649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.746590585

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.516275660624437

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.536891125173593

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3075012506500556

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
189.95550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -9.331 -15.737   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.997 -14.967   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.663 -15.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.330 -14.967   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.996 -15.737   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.662 -14.967   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.329 -15.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.005 -14.967   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.005 -13.427   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.339 -12.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.673 -13.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.006 -12.657   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.340 -13.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.674 -12.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.007 -13.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.341 -12.657   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.675 -13.427   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.008 -12.657   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.008 -11.117   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.342 -13.427   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.676 -12.657   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.009 -13.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.282 -12.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.753 -13.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.713 -11.809   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.674 -10.605   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.655  -9.451   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.988  -9.802   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.236 -12.039   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      22.670 -11.476   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      23.874 -12.436   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      25.307 -11.874   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      23.644 -13.959   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.799 -13.472   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.896 -14.553   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      20.839 -14.676   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.401 -16.110   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.316 -14.447   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      19.984 -15.834   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.546 -15.781   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.235 -17.158   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.138 -18.239   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      18.367 -19.762   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.771 -17.529   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.394 -18.218   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.023 -16.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.566 -16.508   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.894 -14.963   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   48                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   25   30   34                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   24   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   40   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   22                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
[13-(Acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoic acid	Generator
[13-(Acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₄₀H₆₀O₈

Average Mass

668.9120 Da

Monoisotopic Mass

668.42882 Da

IUPAC Name

[13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate

Traditional Name

[13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OCC1=CC2C3C(C)(C)C3(OC(C)=O)C(O)C(C)C2(O)C2C=C(C)C(=O)C2(O)C1

InChI Identifier

InChI=1S/C40H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h11-12,14-15,23-24,28,31-32,34,36,44-46H,7-10,13,16-22,25-26H2,1-6H3

InChI Key

YSXDURFMHDUCMP-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
Croton tiglium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Octadecanoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.41	ALOGPS
logP	6.75	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	189.96 m³·mol⁻¹	ChemAxon
Polarizability	77.97 Å³	ChemAxon
Number of Rings	4	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

78410836

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate (NP0212804)

MOL for NP0212804 ([13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate)

3D MOL for NP0212804 ([13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate)

3D SDF for NP0212804 ([13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate)

3D-SDF for NP0212804 ([13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate)

PDB for NP0212804 ([13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate)

3D PDB for NP0212804 ([13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate)

SMILES for NP0212804 ([13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate)

INCHI for NP0212804 ([13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate)

Structure for NP0212804 ([13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate)

3D Structure for NP0212804 ([13-(acetyloxy)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-8-yl]methyl octadeca-9,12-dienoate)