NP-MRD: Showing NP-Card for 7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate (NP0330627)

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Record Information

Version

1.0

Created at

2022-09-12 16:09:31 UTC

Updated at

2022-09-12 16:09:31 UTC

NP-MRD ID

NP0330627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

Description

7-(Acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. 7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate is found in Euphorbia amygdaloides. 7-(Acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171503422D          

 51 53  0  0  0  0            999 V2000
   -1.6472    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    0.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8007   -0.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -3.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    3.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -3.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918   -1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -0.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593   -0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -3.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -3.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  9 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
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 42  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
    0.0805    0.3226    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.5006    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -0.5299   -0.6014 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3874   -1.3210   -1.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    0.5921   -0.8251 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2319    0.9540    0.4164 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6309    0.6509    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -0.2312    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169   -0.7545    2.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6868   -0.5161    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900    0.1517   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3342   -1.3390    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6735   -2.0144    2.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    2.4105    0.6060 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3374    3.1193    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    2.8275   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784    1.8401   -1.5004 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2495    2.3226   -2.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.8272   -2.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409    0.8098   -3.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    2.8449   -2.8653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6653    4.2411   -2.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    2.6532   -4.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    2.8220   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378    2.0953   -1.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017    0.9346   -2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530    1.2575   -2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460    0.6059   -3.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.2747   -1.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9784    0.3053    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    0.1174    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -0.6617    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    0.7388    1.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    1.6120    2.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7752    2.2290    3.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627    1.9160    4.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535    1.0609    3.8850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5970    0.4777    2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -1.1922   -1.3716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0101   -2.4357   -1.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -2.9444   -3.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -4.2428   -3.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292   -2.2949   -3.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -1.4899   -0.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5404   -1.7911    0.9920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -3.0653    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -3.9400    0.9624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -3.4823    2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -4.8845    3.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -2.6248    3.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -3.0355    4.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    0.3065    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.0640    1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -1.2839    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -2.2723   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2877    0.1355   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    0.3792    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692    1.2540   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626   -0.2649   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767   -0.0115   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   -1.5302    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097   -1.2618    3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -2.7037    3.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247   -2.6654    2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600    2.6933    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    2.5122   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    4.0927   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351    3.3815    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    3.8656   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    2.8783    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.5451   -2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    4.7800   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    4.8336   -3.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    4.1995   -3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    2.0836   -4.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6040    2.4325   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8120    0.3400   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4648    1.9636   -3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4504    1.7503   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    1.4511   -4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4795    0.2455   -3.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.2450   -3.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416   -0.8874   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2919   -0.2122    2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1928   -4.3249   -3.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0353   -5.5082    2.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879   -5.3223    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -1.5883    3.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2352   -3.3871    5.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6094   -2.2770    4.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -3.9260    4.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  1  0
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 23 75  1  0
M  END


  Mrv1533004171503422D          

 51 53  0  0  0  0            999 V2000
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    3.3274    0.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    0.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    3.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599   -0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -1.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -3.0858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086   -2.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1918   -1.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587   -1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   -0.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593   -0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   -2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -3.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266   -3.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -3.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
  9 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
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 42  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0330627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1C(C)CC2(O)C1C(O)C(=C)C(OC(=O)C(C)=CC)C(OC(C)=O)C(OC(=O)C1=CC=CN=C1)C(C)(C)C=CC(C)(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H49NO12/c1-11-20(3)32(42)49-28-22(5)18-38(47)26(28)27(41)23(6)29(50-33(43)21(4)12-2)30(48-24(7)40)31(51-34(44)25-14-13-17-39-19-25)36(8,9)15-16-37(10,46)35(38)45/h11-17,19,22,26-31,41,46-47H,6,18H2,1-5,7-10H3

> <INCHI_KEY>
IFWGAGDERMDFHL-UHFFFAOYSA-N

> <FORMULA>
C38H49NO12

> <MOLECULAR_WEIGHT>
711.805

> <EXACT_MASS>
711.325476022

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.12667517885481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.993196399666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.077838060422927

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.364893367993393

> <JCHEM_PKA_STRONGEST_BASIC>
3.2397726625170025

> <JCHEM_POLAR_SURFACE_AREA>
195.85

> <JCHEM_REFRACTIVITY>
185.5279

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,6H,7H,8H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -3.075   1.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.834   1.987   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.424   1.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.817   2.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.254  -0.162   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.495  -1.074   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.157  -0.780   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.326  -2.311   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.188  -3.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.320  -3.036   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.822  -4.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.353  -4.581   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.885  -6.049   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.664  -3.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.126  -2.589   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.276  -3.613   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.438  -1.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.287  -0.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.900  -0.597   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.211   0.912   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.061   1.936   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.599   1.451   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.372   3.444   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.222   4.468   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.534   5.976   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.834   3.928   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.050  -1.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.512  -1.136   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.823   0.372   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.673   1.396   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.285   0.856   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.738  -3.129   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.200  -2.644   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.351  -3.668   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.746  -5.760   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.812  -3.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.963  -4.208   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.425  -3.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.736  -2.215   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      12.586  -1.192   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.124  -1.676   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.889  -4.152   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.385  -4.516   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.074  -5.136   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.577  -5.661   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.115  -6.145   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.965  -5.121   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.188  -6.645   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.156  -6.432   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.503  -5.605   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.191  -7.113   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   50                                             
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   19   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   32   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   12   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

View in JSmol

Synonyms

Value	Source
7-(Acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,12H,13H,13ah-cyclopenta[12]annulen-8-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₈H₄₉NO₁₂

Average Mass

711.8050 Da

Monoisotopic Mass

711.32548 Da

IUPAC Name

7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

Traditional Name

7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,6H,7H,8H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C(C)CC2(O)C1C(O)C(=C)C(OC(=O)C(C)=CC)C(OC(C)=O)C(OC(=O)C1=CC=CN=C1)C(C)(C)C=CC(C)(O)C2=O

InChI Identifier

InChI=1S/C38H49NO12/c1-11-20(3)32(42)49-28-22(5)18-38(47)26(28)27(41)23(6)29(50-33(43)21(4)12-2)30(48-24(7)40)31(51-34(44)25-14-13-17-39-19-25)36(8,9)15-16-37(10,46)35(38)45/h11-17,19,22,26-31,41,46-47H,6,18H2,1-5,7-10H3

InChI Key

IFWGAGDERMDFHL-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
Euphorbia amygdaloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Tetracarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Fatty acid ester
Acyloin
Pyridine
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Polyol
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.31	ALOGPS
logP	4.99	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	195.85 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	185.53 m³·mol⁻¹	ChemAxon
Polarizability	74.13 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate (NP0330627)

MOL for NP0330627 (7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D MOL for NP0330627 (7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D SDF for NP0330627 (7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D-SDF for NP0330627 (7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

PDB for NP0330627 (7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D PDB for NP0330627 (7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

SMILES for NP0330627 (7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

INCHI for NP0330627 (7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

Structure for NP0330627 (7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)

3D Structure for NP0330627 (7-(acetyloxy)-4,12,13a-trihydroxy-2,9,9,12-tetramethyl-3,6-bis[(2-methylbut-2-enoyl)oxy]-5-methylidene-13-oxo-1h,2h,3h,3ah,4h,6h,7h,8h-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate)