NP-MRD: Showing NP-Card for staminol D (NP0027307)

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Record Information

Version

2.0

Created at

2021-06-19 18:58:08 UTC

Updated at

2021-06-29 23:53:20 UTC

NP-MRD ID

NP0027307

Secondary Accession Numbers

None

Natural Product Identification

Common Name

staminol D

Provided By

JEOL Database JEOL Logo

Description

staminol D is found in Orthosiphon stamineus. staminol D was first documented in 2004 (Nguyen, M. T. T., et al.). Based on a literature review very few articles have been published on staminol D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120583D          

 77 80  0  0  0  0            999 V2000
    2.1168   -0.7389   -2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.2360   -1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -1.2027   -0.4607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9950   -0.1248    0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2285    1.1536   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.7934    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    1.4104    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    3.0628   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    3.3004   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    4.5085   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    5.4783   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    5.2427   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    4.0363   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.4675    0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4981    0.6620    0.9888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9811    1.1803    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0782    1.1138    1.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2454   -1.7150    2.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -2.9332    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4997   -2.6868    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -3.5945   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4214    4.6916   -3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    6.4178   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    5.9974   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8986    5.8875   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    5.0733   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949    0.6240   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306    1.4058    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675   -0.2900    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    0.2636    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    1.5387    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354    1.9511    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.1342   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.1426    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -1.6177    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -3.2460    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -2.5966   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -3.8907   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -4.2970   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -2.5447    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -2.5927    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.9286    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -3.6686    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -4.4336   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 66  1  6  0  0  0
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 39 41  1  6  0  0  0
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 35 36  1  1  0  0  0
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 39  3  1  0  0  0  0
 31 32  1  0  0  0  0
  3  4  1  0  0  0  0
 32 33  1  0  0  0  0
 18 23  1  0  0  0  0
 32 34  2  0  0  0  0
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  5  6  1  0  0  0  0
 18 17  2  0  0  0  0
  6  8  1  0  0  0  0
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  8  9  2  0  0  0  0
 23 25  1  0  0  0  0
  9 10  1  0  0  0  0
 23 24  2  0  0  0  0
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 39 37  1  0  0  0  0
 11 12  1  0  0  0  0
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  2  1  2  3  0  0  0
 25 27  1  0  0  0  0
  6  7  2  0  0  0  0
  3  2  1  0  0  0  0
 14 52  1  6  0  0  0
 30 35  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 57  1  0  0  0  0
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M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    2.1168   -0.7389   -2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.2360   -1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -1.2027   -0.4607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9950   -0.1248    0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2285    1.1536   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.7934    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    1.4104    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    3.0628   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    3.3004   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    4.5085   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    5.4783   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    5.2427   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    4.0363   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.4675    0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4981    0.6620    0.9888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9811    1.1803    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.8754    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6296    3.8336   -0.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7500    5.0906   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2140   -3.5945   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0200   -3.8907   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2416   -1.9286    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0
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 39 41  1  6
 15 28  1  0
  4  5  1  0
 39 40  1  0
 14  4  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  0
 39  3  1  0
 31 32  1  0
  3  4  1  0
 32 33  1  0
 18 23  1  0
 32 34  2  0
 25 26  1  6
  5  6  1  0
 18 17  2  0
  6  8  1  0
 15 16  1  1
  8  9  2  0
 23 25  1  0
  9 10  1  0
 23 24  2  0
 10 11  2  0
 39 37  1  0
 11 12  1  0
 15 14  1  0
 12 13  2  0
 13  8  1  0
 28 29  1  0
 29 30  1  0
  2  1  2  3
 25 27  1  0
  6  7  2  0
  3  2  1  0
 14 52  1  6
 30 35  1  0
 19 20  1  0
 18 19  1  0
 20 21  1  0
 14 35  1  0
 20 22  2  0
 17 56  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  1
  3 45  1  6
  4 46  1  1
 26 60  1  0
 26 61  1  0
 26 62  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 41 77  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 36 73  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
  2 44  1  0
  1 42  1  0
  1 43  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END


  Mrv1652306192120583D          

 77 80  0  0  0  0            999 V2000
    2.1168   -0.7389   -2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.2360   -1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -1.2027   -0.4607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9950   -0.1248    0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2285    1.1536   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.7934    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    1.4104    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    3.0628   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    3.3004   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    4.5085   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    5.4783   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    5.2427   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    4.0363   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.4675    0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4981    0.6620    0.9888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9811    1.1803    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.8754    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    2.7092    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    3.8336   -0.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    3.7695   -1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    5.0906   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    2.7871   -2.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    2.5145    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    3.4795    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.1138    1.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4419    0.6838    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    1.2173    3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    0.0946    1.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0508   -1.2552    1.7881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1600   -2.3094    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5915   -2.5126   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -3.3989   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   -3.5497   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -3.9758    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.8390    1.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2454   -1.7150    2.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -2.9332    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -4.0947    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -2.5878    0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4997   -2.6868    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -3.5945   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -0.2654   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.8124   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -1.7223   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.9219   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -0.0811    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.5496   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    4.6916   -3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    6.4178   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    5.9974   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    3.8589    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -0.5966   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.4537    3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    1.4427    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    2.0996    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    2.1076   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    5.2747   -3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    5.8875   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    5.0733   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949    0.6240   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306    1.4058    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675   -0.2900    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    0.2636    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    1.5387    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354    1.9511    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.1342   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.1426    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -1.6177    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -3.2460    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -2.5966   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -3.8907   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -4.2970   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -2.5447    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -2.5927    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.9286    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -3.6686    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -4.4336   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 66  1  6  0  0  0
 25 28  1  0  0  0  0
 30 31  1  0  0  0  0
 15 17  1  0  0  0  0
 39 41  1  6  0  0  0
 15 28  1  0  0  0  0
  4  5  1  0  0  0  0
 39 40  1  0  0  0  0
 14  4  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39  3  1  0  0  0  0
 31 32  1  0  0  0  0
  3  4  1  0  0  0  0
 32 33  1  0  0  0  0
 18 23  1  0  0  0  0
 32 34  2  0  0  0  0
 25 26  1  6  0  0  0
  5  6  1  0  0  0  0
 18 17  2  0  0  0  0
  6  8  1  0  0  0  0
 15 16  1  1  0  0  0
  8  9  2  0  0  0  0
 23 25  1  0  0  0  0
  9 10  1  0  0  0  0
 23 24  2  0  0  0  0
 10 11  2  0  0  0  0
 39 37  1  0  0  0  0
 11 12  1  0  0  0  0
 15 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  2  3  0  0  0
 25 27  1  0  0  0  0
  6  7  2  0  0  0  0
  3  2  1  0  0  0  0
 14 52  1  6  0  0  0
 30 35  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 14 35  1  0  0  0  0
 20 22  2  0  0  0  0
 17 56  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  1  0  0  0
  3 45  1  6  0  0  0
  4 46  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  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
 41 77  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 36 73  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
  2 44  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027307

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C(=O)[C@]2(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@](C([H])=C(OC(=O)C([H])([H])[H])C(=O)C3(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])C([H])=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O10/c1-8-19-23(41-26(35)18-12-10-9-11-13-18)24-29(6)15-20(39-16(2)32)25(34)28(4,5)21(29)14-22(40-17(3)33)31(24,38)27(36)30(19,7)37/h8-13,15,19,21-24,37-38H,1,14H2,2-7H3/t19-,21-,22+,23+,24+,29-,30-,31-/m0/s1

> <INCHI_KEY>
XBLOXIMBZRFVEK-KPKFSDCZSA-N

> <FORMULA>
C31H36O10

> <MOLECULAR_WEIGHT>
568.619

> <EXACT_MASS>
568.230847359

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.41847583091792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,4aS,4bR,8aR,10R,10aR)-6,10-bis(acetyloxy)-3-ethenyl-2,10a-dihydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthren-4-yl benzoate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.152673962333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.948052355363977

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.713505992939396

> <JCHEM_PKA_STRONGEST_BASIC>
-3.754353998421217

> <JCHEM_POLAR_SURFACE_AREA>
153.5

> <JCHEM_REFRACTIVITY>
146.2776

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,4aS,4bR,8aR,10R,10aR)-6,10-bis(acetyloxy)-3-ethenyl-2,10a-dihydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,8a,9,10-hexahydrophenanthren-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
    2.1168   -0.7389   -2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.2360   -1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -1.2027   -0.4607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9950   -0.1248    0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2285    1.1536   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.7934    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    1.4104    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    3.0628   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    3.3004   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    4.5085   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    5.4783   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    5.2427   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    4.0363   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.4675    0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4981    0.6620    0.9888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9811    1.1803    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.8754    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    2.7092    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    3.8336   -0.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    3.7695   -1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    5.0906   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    2.7871   -2.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    2.5145    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    3.4795    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.1138    1.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4419    0.6838    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    1.2173    3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    0.0946    1.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0508   -1.2552    1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -2.3094    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5915   -2.5126   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -3.3989   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   -3.5497   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -3.9758    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.8390    1.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2454   -1.7150    2.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -2.9332    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -4.0947    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -2.5878    0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4997   -2.6868    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -3.5945   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -0.2654   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.8124   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -1.7223   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.9219   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -0.0811    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.5496   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    4.6916   -3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    6.4178   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    5.9974   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    3.8589    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -0.5966   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.4537    3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    1.4427    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    2.0996    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    2.1076   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    5.2747   -3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    5.8875   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    5.0733   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949    0.6240   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306    1.4058    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675   -0.2900    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    0.2636    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    1.5387    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354    1.9511    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.1342   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.1426    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -1.6177    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -3.2460    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -2.5966   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -3.8907   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -4.2970   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -2.5447    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -2.5927    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.9286    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -3.6686    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -4.4336   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 66  1  6
 25 28  1  0
 30 31  1  0
 15 17  1  0
 39 41  1  6
 15 28  1  0
  4  5  1  0
 39 40  1  0
 14  4  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  0
 39  3  1  0
 31 32  1  0
  3  4  1  0
 32 33  1  0
 18 23  1  0
 32 34  2  0
 25 26  1  6
  5  6  1  0
 18 17  2  0
  6  8  1  0
 15 16  1  1
  8  9  2  0
 23 25  1  0
  9 10  1  0
 23 24  2  0
 10 11  2  0
 39 37  1  0
 11 12  1  0
 15 14  1  0
 12 13  2  0
 13  8  1  0
 28 29  1  0
 29 30  1  0
  2  1  2  3
 25 27  1  0
  6  7  2  0
  3  2  1  0
 14 52  1  6
 30 35  1  0
 19 20  1  0
 18 19  1  0
 20 21  1  0
 14 35  1  0
 20 22  2  0
 17 56  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  1
  3 45  1  6
  4 46  1  1
 26 60  1  0
 26 61  1  0
 26 62  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 41 77  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 36 73  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
  2 44  1  0
  1 42  1  0
  1 43  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.117  -0.739  -2.930  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.373  -1.236  -1.932  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.792  -1.203  -0.461  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.995  -0.125   0.335  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.228   1.154  -0.289  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.373   1.793   0.063  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.178   1.410   0.895  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.508   3.063  -0.696  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.803   3.300  -1.884  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.967   4.508  -2.565  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.837   5.478  -2.067  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.550   5.243  -0.891  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.389   4.036  -0.208  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.533  -0.468   0.391  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.498   0.662   0.989  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.981   1.180   2.348  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.595   1.875   0.070  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.644   2.709   0.022  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.630   3.834  -0.814  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.636   3.769  -1.744  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.750   5.091  -2.444  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.316   2.787  -2.017  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.810   2.515   0.935  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.533   3.479   1.190  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.078   1.114   1.500  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.442   0.684   0.902  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.261   1.217   3.025  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.971   0.095   1.050  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.051  -1.255   1.788  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.160  -2.309   1.119  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.591  -2.513  -0.243  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.612  -3.399  -0.418  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.913  -3.550  -1.876  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.209  -3.976   0.479  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.690  -1.839   1.121  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.245  -1.715   2.481  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.206  -2.933   0.503  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.188  -4.095   0.344  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.673  -2.588   0.209  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.500  -2.687   1.496  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.214  -3.595  -0.665  0.00  0.00           O+0
HETATM   42  H   UNK     0       3.077  -0.265  -2.748  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.785  -0.812  -3.962  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.434  -1.722  -2.189  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.855  -0.922  -0.453  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.373  -0.081   1.362  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.134   2.550  -2.296  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.421   4.692  -3.487  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.966   6.418  -2.600  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.232   5.997  -0.508  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.952   3.859   0.707  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.868  -0.597  -0.647  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.116   0.454   3.152  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.081   1.443   2.309  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.488   2.100   2.660  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.771   2.108  -0.593  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.850   5.275  -3.035  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.899   5.888  -1.710  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.616   5.073  -3.111  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.395   0.624  -0.191  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.231   1.406   1.147  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.768  -0.290   1.281  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.575   0.264   3.462  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.354   1.539   3.538  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.035   1.951   3.281  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.222  -0.134  -0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.769  -1.143   2.840  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.084  -1.618   1.778  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.241  -3.246   1.688  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.261  -2.597  -2.282  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.020  -3.891  -2.406  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.701  -4.297  -2.009  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.458  -2.545   2.952  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.569  -2.593   1.275  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.242  -1.929   2.238  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.366  -3.669   1.966  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.765  -4.434  -0.437  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2    1    3   44                                                  
CONECT    3   39    4    2   45                                             
CONECT    4    5   14    3   46                                             
CONECT    5    4    6                                                       
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10   12   49                                                  
CONECT   12   11   13   50                                                  
CONECT   13   12    8   51                                                  
CONECT   14    4   15   52   35                                             
CONECT   15   17   28   16   14                                             
CONECT   16   15   53   54   55                                             
CONECT   17   15   18   56                                                  
CONECT   18   23   17   19                                                  
CONECT   19   20   18                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   57   58   59                                             
CONECT   22   20                                                            
CONECT   23   18   25   24                                                  
CONECT   24   23                                                            
CONECT   25   28   26   23   27                                             
CONECT   26   25   60   61   62                                             
CONECT   27   25   63   64   65                                             
CONECT   28   66   25   15   29                                             
CONECT   29   28   30   67   68                                             
CONECT   30   31   29   35   69                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   70   71   72                                             
CONECT   34   32                                                            
CONECT   35   36   37   30   14                                             
CONECT   36   35   73                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   41   40    3   37                                             
CONECT   40   39   74   75   76                                             
CONECT   41   39   77                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   36                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
    2.1168   -0.7389   -2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -1.2360   -1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -1.2027   -0.4607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9950   -0.1248    0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2285    1.1536   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.7934    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    1.4104    0.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083    3.0628   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    3.3004   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    4.5085   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    5.4783   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    5.2427   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    4.0363   -0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -0.4675    0.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4981    0.6620    0.9888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9811    1.1803    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    1.8754    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    2.7092    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296    3.8336   -0.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    3.7695   -1.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    5.0906   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3157    2.7871   -2.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    2.5145    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5330    3.4795    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0782    1.1138    1.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4419    0.6838    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    1.2173    3.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    0.0946    1.0497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0508   -1.2552    1.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -2.3094    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5915   -2.5126   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6117   -3.3989   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131   -3.5497   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092   -3.9758    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.8390    1.1210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2454   -1.7150    2.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -2.9332    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1884   -4.0947    0.3436 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730   -2.5878    0.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4997   -2.6868    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -3.5945   -0.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -0.2654   -2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.8124   -3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -1.7223   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548   -0.9219   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -0.0811    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.5496   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    4.6916   -3.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    6.4178   -2.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    5.9974   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9517    3.8589    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681   -0.5966   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.4537    3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    1.4427    2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879    2.0996    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712    2.1076   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    5.2747   -3.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    5.8875   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    5.0733   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3949    0.6240   -0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2306    1.4058    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675   -0.2900    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754    0.2636    3.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    1.5387    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354    1.9511    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216   -0.1342   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.1426    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0836   -1.6177    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -3.2460    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2614   -2.5966   -2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -3.8907   -2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -4.2970   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584   -2.5447    2.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -2.5927    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.9286    2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -3.6686    1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -4.4336   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 66  1  6
 25 28  1  0
 30 31  1  0
 15 17  1  0
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 15 28  1  0
  4  5  1  0
 39 40  1  0
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 35 37  1  0
 37 38  2  0
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  3  4  1  0
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  2  1  2  3
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  9 47  1  0
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 11 49  1  0
 12 50  1  0
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  2 44  1  0
  1 42  1  0
  1 43  1  0
 21 57  1  0
 21 58  1  0
 21 59  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆O₁₀

Average Mass

568.6190 Da

Monoisotopic Mass

568.23085 Da

IUPAC Name

(2S,3S,4R,4aS,4bR,8aR,10R,10aR)-6,10-bis(acetyloxy)-3-ethenyl-2,10a-dihydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthren-4-yl benzoate

Traditional Name

(2S,3S,4R,4aS,4bR,8aR,10R,10aR)-6,10-bis(acetyloxy)-3-ethenyl-2,10a-dihydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,8a,9,10-hexahydrophenanthren-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C(=O)[C@]2(O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@](C([H])=C(OC(=O)C([H])([H])[H])C(=O)C3(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]1([H])C([H])=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H36O10/c1-8-19-23(41-26(35)18-12-10-9-11-13-18)24-29(6)15-20(39-16(2)32)25(34)28(4,5)21(29)14-22(40-17(3)33)31(24,38)27(36)30(19,7)37/h8-13,15,19,21-24,37-38H,1,14H2,2-7H3/t19-,21-,22+,23+,24+,29-,30-,31-/m0/s1

InChI Key

XBLOXIMBZRFVEK-KPKFSDCZSA-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
Orthosiphon stamineus	JEOL database	Nguyen, M. T. T., et al, J. Nat. prod. 67, 654 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Cyclohexenone
Monocyclic benzene moiety
Acyloin
Tertiary alcohol
Cyclic alcohol
Enol ester
Cyclic ketone
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	2.81	ALOGPS
logP	3.15	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	153.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.28 m³·mol⁻¹	ChemAxon
Polarizability	58.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

9630715

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11455867

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nguyen, M. T. T., et al. (2004). Nguyen, M. T. T., et al, J. Nat. prod. 67, 654 (2004). J. Nat. Prod..

Showing NP-Card for staminol D (NP0027307)

MOL for NP0027307 (staminol D)

3D MOL for NP0027307 (staminol D)

3D SDF for NP0027307 (staminol D)

3D-SDF for NP0027307 (staminol D)

PDB for NP0027307 (staminol D)

3D PDB for NP0027307 (staminol D)

SMILES for NP0027307 (staminol D)

INCHI for NP0027307 (staminol D)

Structure for NP0027307 (staminol D)

3D Structure for NP0027307 (staminol D)