NP-MRD: Showing NP-Card for trigoxyphin A (NP0035440)

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Record Information

Version

2.0

Created at

2021-06-20 18:53:07 UTC

Updated at

2021-06-30 00:06:25 UTC

NP-MRD ID

NP0035440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trigoxyphin A

Provided By

JEOL Database JEOL Logo

Description

TRIGOXYPHIN A belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. trigoxyphin A is found in Trigonostemon xyphophylloides. trigoxyphin A was first documented in 2010 (Lin, B. -D., et al.). Based on a literature review very few articles have been published on TRIGOXYPHIN A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120533D          

 77 84  0  0  0  0            999 V2000
    1.3262   -0.2369    4.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -1.1666    3.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -2.2749    4.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.1651    2.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3367   -2.5327    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.6470    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4057   -4.0756    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -5.1628    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -6.4739    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -6.7198    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -5.6570    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -4.3466    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.8118    1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.6220    2.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1312    0.0884    0.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5703    0.4811    0.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2884   -0.2091   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.2086   -0.7648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4016    1.9666   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    1.5158   -2.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2637    2.9501   -2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.9872   -2.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0184    1.8196   -1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.0551   -3.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.0318   -4.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -0.1946   -3.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.3763   -5.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.0538   -2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.5130   -1.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693   -0.8354   -0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7673   -2.2205   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.7153    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0451   -1.8979   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.4438    1.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7593   -0.8875    1.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    0.0229    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.1766    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -0.5777    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    0.2062    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.3135    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -1.6168    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -2.4028    3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.8869    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.2793    5.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.5961    4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.1697    5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -3.2499    4.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -2.2733    4.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -4.9923    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -7.3025    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -7.7399    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -5.8457    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -3.5238    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.0050    2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    1.0440    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7000    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    1.5533    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    3.0153   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    1.9268   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.1283   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    3.1183   -3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    2.7400   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.1810   -6.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.3973   -5.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    0.3094   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -2.0977   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.0142   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    0.1686   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -1.7075   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -2.8400    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -2.0586   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.6342    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.2246    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    0.2988    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855   -2.0209    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -3.4187    3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -2.5160    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
 20 18  1  0  0  0  0
  4  2  1  1  0  0  0
 29 30  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  2  3  0  0  0
 14 13  1  0  0  0  0
  6  7  1  6  0  0  0
 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 22 29  1  0  0  0  0
 10 11  1  0  0  0  0
 30 32  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 15 14  1  0  0  0  0
 35 36  1  0  0  0  0
  4 34  1  0  0  0  0
 36 38  1  0  0  0  0
 34 32  1  0  0  0  0
 36 37  2  0  0  0  0
 20 22  1  0  0  0  0
 38 39  2  0  0  0  0
 29 28  1  0  0  0  0
 39 40  1  0  0  0  0
 28 26  2  0  0  0  0
 40 41  2  0  0  0  0
 26 24  1  0  0  0  0
 41 42  1  0  0  0  0
 24 22  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 18 16  1  0  0  0  0
 26 27  1  0  0  0  0
 32 33  1  0  0  0  0
 24 25  2  0  0  0  0
  4 14  1  0  0  0  0
 22 23  1  1  0  0  0
 34 35  1  0  0  0  0
 20 21  1  0  0  0  0
 30 15  1  0  0  0  0
 18 19  1  1  0  0  0
 29 67  1  6  0  0  0
 30 31  1  1  0  0  0
 31  6  1  0  0  0  0
 15 55  1  1  0  0  0
  4  5  1  0  0  0  0
 16 56  1  1  0  0  0
 34 72  1  6  0  0  0
 32 68  1  6  0  0  0
 20 60  1  6  0  0  0
 14 54  1  1  0  0  0
 28 66  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
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 12 53  1  0  0  0  0
 39 73  1  0  0  0  0
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 27 63  1  0  0  0  0
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 23 62  1  0  0  0  0
 21 61  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
M  END

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
    1.3262   -0.2369    4.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -1.1666    3.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -2.2749    4.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.1651    2.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3367   -2.5327    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.6470    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4057   -4.0756    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -5.1628    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -6.4739    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -6.7198    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -5.6570    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -4.3466    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.8118    1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.6220    2.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1312    0.0884    0.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5703    0.4811    0.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2884   -0.2091   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.2086   -0.7648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4016    1.9666   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    1.5158   -2.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2637    2.9501   -2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.9872   -2.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0184    1.8196   -1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.0551   -3.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.0318   -4.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -0.1946   -3.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.3763   -5.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.0538   -2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.5130   -1.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693   -0.8354   -0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7673   -2.2205   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.7153    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0451   -1.8979   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.4438    1.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7593   -0.8875    1.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    0.0229    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.1766    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -0.5777    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    0.2062    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.3135    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -1.6168    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -2.4028    3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.8869    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.2793    5.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.5961    4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.1697    5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -3.2499    4.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0271    1.5533    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    3.0153   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    1.9268   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.1283   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    3.1183   -3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    2.7400   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.1810   -6.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.3973   -5.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    0.3094   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -2.0977   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.0142   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    0.1686   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -1.7075   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -2.8400    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -2.0586   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.6342    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.2246    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    0.2988    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855   -2.0209    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -3.4187    3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -2.5160    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 16 17  1  0
 20 18  1  0
  4  2  1  1
 29 30  1  0
  2  3  1  0
 15 16  1  0
  2  1  2  3
 14 13  1  0
  6  7  1  6
 13  6  1  0
  7  8  2  0
  6  5  1  0
  8  9  1  0
  9 10  2  0
 22 29  1  0
 10 11  1  0
 30 32  1  0
 11 12  2  0
 12  7  1  0
 15 14  1  0
 35 36  1  0
  4 34  1  0
 36 38  1  0
 34 32  1  0
 36 37  2  0
 20 22  1  0
 38 39  2  0
 29 28  1  0
 39 40  1  0
 28 26  2  0
 40 41  2  0
 26 24  1  0
 41 42  1  0
 24 22  1  0
 42 43  2  0
 43 38  1  0
 18 16  1  0
 26 27  1  0
 32 33  1  0
 24 25  2  0
  4 14  1  0
 22 23  1  1
 34 35  1  0
 20 21  1  0
 30 15  1  0
 18 19  1  1
 29 67  1  6
 30 31  1  1
 31  6  1  0
 15 55  1  1
  4  5  1  0
 16 56  1  1
 34 72  1  6
 32 68  1  6
 20 60  1  6
 14 54  1  1
 28 66  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  1 44  1  0
  1 45  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 39 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
 43 77  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 23 62  1  0
 21 61  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END


  Mrv1652306202120533D          

 77 84  0  0  0  0            999 V2000
    1.3262   -0.2369    4.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -1.1666    3.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -2.2749    4.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.1651    2.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3367   -2.5327    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.6470    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4057   -4.0756    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -5.1628    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -6.4739    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -6.7198    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -5.6570    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -4.3466    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.8118    1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.6220    2.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1312    0.0884    0.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5703    0.4811    0.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2884   -0.2091   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.2086   -0.7648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4016    1.9666   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    1.5158   -2.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2637    2.9501   -2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.9872   -2.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0184    1.8196   -1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.0551   -3.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.0318   -4.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -0.1946   -3.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.3763   -5.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.0538   -2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.5130   -1.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693   -0.8354   -0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7673   -2.2205   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.7153    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0451   -1.8979   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.4438    1.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7593   -0.8875    1.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    0.0229    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.1766    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -0.5777    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    0.2062    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.3135    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -1.6168    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -2.4028    3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.8869    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.2793    5.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.5961    4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.1697    5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -3.2499    4.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -2.2733    4.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -4.9923    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -7.3025    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -7.7399    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -5.8457    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -3.5238    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.0050    2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    1.0440    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7000    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    1.5533    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    3.0153   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    1.9268   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.1283   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    3.1183   -3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    2.7400   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.1810   -6.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.3973   -5.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    0.3094   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -2.0977   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.0142   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    0.1686   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -1.7075   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -2.8400    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -2.0586   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.6342    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.2246    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    0.2988    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855   -2.0209    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -3.4187    3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -2.5160    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
 20 18  1  0  0  0  0
  4  2  1  1  0  0  0
 29 30  1  0  0  0  0
  2  3  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  2  3  0  0  0
 14 13  1  0  0  0  0
  6  7  1  6  0  0  0
 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 22 29  1  0  0  0  0
 10 11  1  0  0  0  0
 30 32  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 15 14  1  0  0  0  0
 35 36  1  0  0  0  0
  4 34  1  0  0  0  0
 36 38  1  0  0  0  0
 34 32  1  0  0  0  0
 36 37  2  0  0  0  0
 20 22  1  0  0  0  0
 38 39  2  0  0  0  0
 29 28  1  0  0  0  0
 39 40  1  0  0  0  0
 28 26  2  0  0  0  0
 40 41  2  0  0  0  0
 26 24  1  0  0  0  0
 41 42  1  0  0  0  0
 24 22  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 18 16  1  0  0  0  0
 26 27  1  0  0  0  0
 32 33  1  0  0  0  0
 24 25  2  0  0  0  0
  4 14  1  0  0  0  0
 22 23  1  1  0  0  0
 34 35  1  0  0  0  0
 20 21  1  0  0  0  0
 30 15  1  0  0  0  0
 18 19  1  1  0  0  0
 29 67  1  6  0  0  0
 30 31  1  1  0  0  0
 31  6  1  0  0  0  0
 15 55  1  1  0  0  0
  4  5  1  0  0  0  0
 16 56  1  1  0  0  0
 34 72  1  6  0  0  0
 32 68  1  6  0  0  0
 20 60  1  6  0  0  0
 14 54  1  1  0  0  0
 28 66  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  8 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
 41 75  1  0  0  0  0
 42 76  1  0  0  0  0
 43 77  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 23 62  1  0  0  0  0
 21 61  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]2(O[C@@]2([H])[C@@]2([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]2(O4)[C@]2([H])C([H])=C(C(=O)[C@@]12O[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H34O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-16,19,22-23,25-27,29,37-38H,1H2,2-5H3/t19-,22-,23+,25+,26+,27-,29-,30+,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
XVFFINDRMYVYJL-DFERFQQISA-N

> <FORMULA>
C34H34O9

> <MOLECULAR_WEIGHT>
586.637

> <EXACT_MASS>
586.220282675

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.64154460967098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl benzoate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.844274171666666

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.458803760628935

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.660899371092833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.828468305754636

> <JCHEM_POLAR_SURFACE_AREA>
124.05000000000001

> <JCHEM_REFRACTIVITY>
152.09889999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
    1.3262   -0.2369    4.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -1.1666    3.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -2.2749    4.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.1651    2.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3367   -2.5327    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.6470    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4057   -4.0756    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -5.1628    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -6.4739    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -6.7198    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -5.6570    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -4.3466    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.8118    1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.6220    2.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1312    0.0884    0.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5703    0.4811    0.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2884   -0.2091   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.2086   -0.7648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4016    1.9666   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    1.5158   -2.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2637    2.9501   -2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.9872   -2.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0184    1.8196   -1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.0551   -3.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.0318   -4.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -0.1946   -3.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.3763   -5.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.0538   -2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.5130   -1.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693   -0.8354   -0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7673   -2.2205   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6375    1.1766    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -0.5777    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    0.2062    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.3135    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -1.6168    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -2.4028    3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.8869    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.2793    5.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    0.5961    4.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.1697    5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -3.2499    4.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -2.2733    4.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4955   -4.9923    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -7.3025    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -7.7399    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -5.8457    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -3.5238    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.0050    2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    1.0440    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7000    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    1.5533    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9805    1.9268   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.1283   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    3.1183   -3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    2.7400   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.1810   -6.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.3973   -5.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    0.3094   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -2.0977   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.0142   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    0.1686   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -1.7075   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -2.8400    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -2.0586   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.6342    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.2246    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    0.2988    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855   -2.0209    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -3.4187    3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -2.5160    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 16 17  1  0
 20 18  1  0
  4  2  1  1
 29 30  1  0
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 15 16  1  0
  2  1  2  3
 14 13  1  0
  6  7  1  6
 13  6  1  0
  7  8  2  0
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 34 35  1  0
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 30 15  1  0
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 14 54  1  1
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  3 46  1  0
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  3 48  1  0
  1 44  1  0
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  8 49  1  0
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 19 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.326  -0.237   4.594  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.604  -1.167   3.941  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.056  -2.275   4.728  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.369  -1.165   2.424  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.337  -2.533   1.968  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.901  -2.647   1.270  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.406  -4.076   1.262  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.555  -5.163   1.524  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.036  -6.474   1.493  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.374  -6.720   1.192  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.231  -5.657   0.918  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.750  -4.347   0.949  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.824  -1.812   1.961  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.044  -0.622   2.098  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.131   0.088   0.732  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.570   0.481   0.473  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.288  -0.209  -0.543  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.106   1.209  -0.765  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.402   1.967  -0.617  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.324   1.516  -2.030  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.264   2.950  -2.182  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.885   0.987  -2.078  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.018   1.820  -1.297  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.361   1.055  -3.503  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.465   2.032  -4.235  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.311  -0.195  -3.894  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.007  -0.376  -5.184  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.082  -1.054  -2.896  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.759  -0.513  -1.763  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.369  -0.835  -0.284  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.767  -2.220  -0.091  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.189  -0.715   0.022  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.045  -1.898  -0.483  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.436  -0.444   1.551  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.759  -0.888   1.933  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.757   0.023   1.841  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.638   1.177   1.462  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.048  -0.578   2.273  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.206   0.206   2.182  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.440  -0.314   2.577  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.524  -1.617   3.065  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.376  -2.403   3.160  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.139  -1.887   2.766  0.00  0.00           C+0
HETATM   44  H   UNK     0       1.460  -0.279   5.672  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.808   0.596   4.093  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.110  -2.170   5.805  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.344  -3.250   4.432  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.139  -2.273   4.566  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.496  -4.992   1.753  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.365  -7.303   1.701  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.748  -7.740   1.167  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.274  -5.846   0.677  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.428  -3.524   0.725  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.464   0.005   2.892  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.605   1.044   0.833  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.094   0.700   1.400  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.027   1.553   0.182  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.204   3.015  -0.374  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.981   1.927  -1.546  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.902   1.128  -2.879  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.954   3.118  -3.098  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.294   2.740  -1.494  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.328  -0.181  -6.020  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.388  -1.397  -5.291  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.857   0.309  -5.261  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.370  -2.098  -2.939  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.716  -1.014  -1.968  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.581   0.169  -0.495  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.111  -1.708  -0.321  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.802  -2.840   0.014  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.952  -2.059  -1.555  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.351   0.634   1.744  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.151   1.225   1.802  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.336   0.299   2.503  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.486  -2.021   3.373  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.443  -3.419   3.543  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.256  -2.516   2.851  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   46   47   48                                             
CONECT    4    2   34   14    5                                             
CONECT    5    6    4                                                       
CONECT    6    7   13    5   31                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   49                                                  
CONECT    9    8   10   50                                                  
CONECT   10    9   11   51                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11    7   53                                                  
CONECT   13   14    6                                                       
CONECT   14   13   15    4   54                                             
CONECT   15   16   14   30   55                                             
CONECT   16   17   15   18   56                                             
CONECT   17   18   16                                                       
CONECT   18   17   20   16   19                                             
CONECT   19   18   57   58   59                                             
CONECT   20   18   22   21   60                                             
CONECT   21   20   61                                                       
CONECT   22   29   20   24   23                                             
CONECT   23   22   62                                                       
CONECT   24   26   22   25                                                  
CONECT   25   24                                                            
CONECT   26   28   24   27                                                  
CONECT   27   26   63   64   65                                             
CONECT   28   29   26   66                                                  
CONECT   29   30   22   28   67                                             
CONECT   30   29   32   15   31                                             
CONECT   31   30    6                                                       
CONECT   32   30   34   33   68                                             
CONECT   33   32   69   70   71                                             
CONECT   34    4   32   35   72                                             
CONECT   35   36   34                                                       
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40   73                                                  
CONECT   40   39   41   74                                                  
CONECT   41   40   42   75                                                  
CONECT   42   41   43   76                                                  
CONECT   43   42   38   77                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   41                                                            
CONECT   76   42                                                            
CONECT   77   43                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  168    0
END

RDKit          3D

77 84  0  0  0  0  0  0  0  0999 V2000
    1.3262   -0.2369    4.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -1.1666    3.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -2.2749    4.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685   -1.1651    2.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3367   -2.5327    1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -2.6470    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4057   -4.0756    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -5.1628    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -6.4739    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -6.7198    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313   -5.6570    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -4.3466    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244   -1.8118    1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.6220    2.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1312    0.0884    0.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5703    0.4811    0.4728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2884   -0.2091   -0.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.2086   -0.7648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4016    1.9666   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    1.5158   -2.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2637    2.9501   -2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.9872   -2.0782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0184    1.8196   -1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.0551   -3.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.0318   -4.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -0.1946   -3.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -0.3763   -5.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -1.0538   -2.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -0.5130   -1.7628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693   -0.8354   -0.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7673   -2.2205   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -0.7153    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4362   -0.4438    1.5509 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7593   -0.8875    1.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0478   -0.5777    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    0.2062    2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.3135    2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -1.6168    3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757   -2.4028    3.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.8869    2.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.2793    5.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1098   -2.1697    5.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -3.2499    4.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4955   -4.9923    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646   -7.3025    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -7.7399    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2741   -5.8457    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -3.5238    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    0.0050    2.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    1.0440    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0941    0.7000    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0271    1.5533    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037    3.0153   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    1.9268   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    1.1283   -2.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    3.1183   -3.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2943    2.7400   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3282   -0.1810   -6.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.3973   -5.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    0.3094   -5.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701   -2.0977   -2.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.0142   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    0.1686   -0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112   -1.7075   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -2.8400    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -2.0586   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515    0.6342    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.2246    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358    0.2988    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855   -2.0209    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   -3.4187    3.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -2.5160    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 16 17  1  0
 20 18  1  0
  4  2  1  1
 29 30  1  0
  2  3  1  0
 15 16  1  0
  2  1  2  3
 14 13  1  0
  6  7  1  6
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  7  8  2  0
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  8  9  1  0
  9 10  2  0
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 19 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₄O₉

Average Mass

586.6370 Da

Monoisotopic Mass

586.22028 Da

IUPAC Name

(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]2(O[C@@]2([H])[C@@]2([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]2(O4)[C@]2([H])C([H])=C(C(=O)[C@@]12O[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H34O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-16,19,22-23,25-27,29,37-38H,1H2,2-5H3/t19-,22-,23+,25+,26+,27-,29-,30+,31-,32+,33+,34-/m1/s1

InChI Key

XVFFINDRMYVYJL-DFERFQQISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trigonostemon xyphophylloides	JEOL database	Lin, B. -D., et al, J. Nat. Prod. 73, 1301 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1,3-dioxepane
Carboxylic acid orthoester
Dioxepane
Ortho ester
Benzenoid
Monocyclic benzene moiety
Meta-dioxane
Meta-dioxolane
Tertiary alcohol
Cyclic alcohol
Orthocarboxylic acid derivative
Secondary alcohol
Carboxylic acid ester
Ketone
1,2-diol
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Oxacycle
Oxirane
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	3.34	ALOGPS
logP	4.84	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	124.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	152.1 m³·mol⁻¹	ChemAxon
Polarizability	61.64 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

62959279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101520979

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, B. -D., et al. (2010). Lin, B. -D., et al, J. Nat. Prod. 73, 1301 (2010). J. Nat. Prod..

Showing NP-Card for trigoxyphin A (NP0035440)

MOL for NP0035440 (trigoxyphin A)

3D MOL for NP0035440 (trigoxyphin A)

3D SDF for NP0035440 (trigoxyphin A)

3D-SDF for NP0035440 (trigoxyphin A)

PDB for NP0035440 (trigoxyphin A)

3D PDB for NP0035440 (trigoxyphin A)

SMILES for NP0035440 (trigoxyphin A)

INCHI for NP0035440 (trigoxyphin A)

Structure for NP0035440 (trigoxyphin A)

3D Structure for NP0035440 (trigoxyphin A)