NP-MRD: Showing NP-Card for stereonsteroid A (NP0031759)

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Record Information

Version

2.0

Created at

2021-06-19 22:45:06 UTC

Updated at

2021-06-30 00:00:33 UTC

NP-MRD ID

NP0031759

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stereonsteroid A

Provided By

JEOL Database JEOL Logo

Description

Stereonsteroid A belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. stereonsteroid A is found in Stereonephthya crystalliana and Stereonephthya crystalliana Kukenthal. stereonsteroid A was first documented in 2006 (Wang, S. -K., et al.). Based on a literature review very few articles have been published on Stereonsteroid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100453D          

 57 60  0  0  0  0            999 V2000
    3.6571   -5.0799    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -4.6000   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -3.3311    0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8076   -2.3840    1.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2254   -0.9643    1.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8942   -1.1712    0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2477    0.0167   -0.2606 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0622    1.2083    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7240    2.3528    0.0580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0671    1.8575   -0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9397    3.0247   -0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3107    2.5394   -1.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0121    3.6433   -1.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    1.4170   -2.4651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3207    0.2695   -1.9814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8930    0.7344   -1.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1312    1.2720   -2.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1984    0.3634   -3.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -0.4506   -0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9605   -1.7363   -1.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2004   -2.8623   -0.9946 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1574   -2.3779   -0.4624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1058   -2.0683   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -4.5738    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -6.0176   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -5.1920   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -3.6608    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -2.3912    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -2.6768    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -0.3319    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.4908    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -1.4857    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    0.3448   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.5875    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    0.8784    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    2.8244   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    3.1244    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    1.4129    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    3.5956   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    3.7463   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    2.1903   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810    3.3187   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    1.0345   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    1.8144   -3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -0.4892   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0760    1.4610   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    2.2145   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    0.7664   -4.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.7551   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -2.1250   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8215   -3.2269   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -3.7095   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.2682   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.9517   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -1.7649   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 19  7  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
  7  6  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 16 17  1  6  0  0  0
 16 15  1  0  0  0  0
  7 33  1  6  0  0  0
 16 10  1  0  0  0  0
  3  2  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
  6  5  1  0  0  0  0
 10 38  1  1  0  0  0
 14 12  1  0  0  0  0
 19 50  1  1  0  0  0
 22  6  1  0  0  0  0
  6 32  1  1  0  0  0
 16 19  1  0  0  0  0
  2  1  2  3  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
  5 30  1  0  0  0  0
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  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  3 27  1  1  0  0  0
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  9 36  1  0  0  0  0
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 13 42  1  0  0  0  0
 17 47  1  0  0  0  0
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  2 26  1  0  0  0  0
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 23 56  1  0  0  0  0
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  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 18 49  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.6571   -5.0799    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -4.6000   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -3.3311    0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8076   -2.3840    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -0.9643    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -1.1712    0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2477    0.0167   -0.2606 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0622    1.2083    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    2.3528    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    1.8575   -0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9397    3.0247   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    2.5394   -1.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0121    3.6433   -1.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    1.4170   -2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    0.2695   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.7344   -1.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1168   -0.4506   -0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1058   -2.0683   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0
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 16 15  1  0
  7 33  1  6
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  6 32  1  1
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  2  1  2  3
 10  9  1  0
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  5 30  1  0
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  4 28  1  0
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  1 24  1  0
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 18 49  1  0
M  END


  Mrv1652306202100453D          

 57 60  0  0  0  0            999 V2000
    3.6571   -5.0799    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -4.6000   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -3.3311    0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8076   -2.3840    1.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2254   -0.9643    1.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8942   -1.1712    0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2477    0.0167   -0.2606 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0622    1.2083    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8930    0.7344   -1.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9605   -1.7363   -1.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2004   -2.8623   -0.9946 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1574   -2.3779   -0.4624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1058   -2.0683   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -4.5738    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -6.0176   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0835   -3.6608    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -2.3912    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -2.6768    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -0.3319    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.4908    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -1.4857    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    0.3448   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.5875    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    0.8784    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    2.8244   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    3.1244    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    1.4129    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    3.5956   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    3.7463   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    2.1903   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8403    1.8144   -3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -0.4892   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -0.2102   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    1.4610   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    2.2145   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    0.7664   -4.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.7551   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -2.1250   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -1.5178   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -3.2269   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -3.7095   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.2682   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.9517   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -1.7649   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 19  7  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
  7  6  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 16 17  1  6  0  0  0
 16 15  1  0  0  0  0
  7 33  1  6  0  0  0
 16 10  1  0  0  0  0
  3  2  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
  6  5  1  0  0  0  0
 10 38  1  1  0  0  0
 14 12  1  0  0  0  0
 19 50  1  1  0  0  0
 22  6  1  0  0  0  0
  6 32  1  1  0  0  0
 16 19  1  0  0  0  0
  2  1  2  3  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  3 27  1  1  0  0  0
 14 43  1  0  0  0  0
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 12 41  1  1  0  0  0
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 11 40  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 13 42  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
  2 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])(C([H])=C([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/c1-3-14-5-7-18-17-6-4-15-12-16(23)8-11-21(15,13-22)19(17)9-10-20(14,18)2/h3,14-19,22-23H,1,4-13H2,2H3/t14-,15-,16-,17-,18-,19-,20+,21+/m0/s1

> <INCHI_KEY>
VBJNSFFFEBGPIC-YVFDZHEOSA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.501

> <EXACT_MASS>
318.255880335

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76383243616125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,7S,10S,11S,14R,15R)-14-ethenyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.5813965163333314

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.244432562327372

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296283461462515

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8008857709829317

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
94.08409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,10S,11S,14R,15R)-14-ethenyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
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    0.0622    1.2083    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3207    0.2695   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1168   -0.4506   -0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9605   -1.7363   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -2.8623   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -2.3779   -0.4624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1058   -2.0683   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -4.5738    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -6.0176   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -5.1920   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -3.6608    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -2.3912    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9020   -0.3319    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.4908    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8833    2.1903   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8403    1.8144   -3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -0.4892   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -0.2102   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    1.4610   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    2.2145   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    0.7664   -4.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.7551   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -2.1250   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -1.5178   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -3.2269   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -3.7095   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.2682   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.9517   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -1.7649   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
 19  7  1  0
  5  4  1  0
  4  3  1  0
 14 15  1  0
 19 20  1  0
  7  6  1  0
 22 21  1  0
 21 20  1  0
 12 11  1  0
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 11 10  1  0
 16 17  1  6
 16 15  1  0
  7 33  1  6
 16 10  1  0
  3  2  1  0
  3 22  1  0
 22 23  1  6
  6  5  1  0
 10 38  1  1
 14 12  1  0
 19 50  1  1
 22  6  1  0
  6 32  1  1
 16 19  1  0
  2  1  2  3
 10  9  1  0
 17 18  1  0
  5 30  1  0
  5 31  1  0
  4 28  1  0
  4 29  1  0
  3 27  1  1
 14 43  1  0
 14 44  1  0
 12 41  1  1
 11 39  1  0
 11 40  1  0
 15 45  1  0
 15 46  1  0
  9 36  1  0
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 21 53  1  0
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 20 51  1  0
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  2 26  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
  1 24  1  0
  1 25  1  0
 18 49  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       3.657  -5.080   0.136  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.417  -4.600  -0.024  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.845  -3.331   0.555  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.808  -2.384   1.321  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.225  -0.964   1.179  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.894  -1.171   0.464  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.248   0.017  -0.261  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.062   1.208   0.691  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.724   2.353   0.058  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.067   1.857  -0.488  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.940   3.025  -0.969  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.311   2.539  -1.436  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.012   3.643  -1.999  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.209   1.417  -2.465  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.321   0.270  -1.981  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.893   0.734  -1.567  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.131   1.272  -2.819  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.198   0.363  -3.910  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.117  -0.451  -0.867  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.961  -1.736  -1.720  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.200  -2.862  -0.995  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.157  -2.378  -0.462  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.106  -2.068  -1.650  0.00  0.00           C+0
HETATM   24  H   UNK     0       4.410  -4.574   0.730  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.947  -6.018  -0.329  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.724  -5.192  -0.622  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.083  -3.661   1.279  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.824  -2.391   0.914  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.875  -2.677   2.375  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.902  -0.332   0.593  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.094  -0.491   2.157  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.180  -1.486   1.244  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.914   0.345  -1.065  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.039   1.587   1.013  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.460   0.878   1.598  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.130   2.824  -0.733  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.893   3.124   0.819  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.605   1.413   0.365  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.445   3.596  -1.763  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.083   3.746  -0.154  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.883   2.190  -0.568  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.881   3.319  -2.292  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.213   1.034  -2.685  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.840   1.814  -3.419  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.278  -0.489  -2.771  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.811  -0.210  -1.124  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.076   1.461  -2.608  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.556   2.215  -3.173  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.709   0.766  -4.648  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.741  -0.755  -0.011  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.947  -2.125  -1.994  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.441  -1.518  -2.655  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.822  -3.227  -0.166  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.069  -3.709  -1.678  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.730  -1.268  -2.294  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.230  -2.952  -2.287  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.105  -1.765  -1.323  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    3    1   26                                                  
CONECT    3    4    2   22   27                                             
CONECT    4    5    3   28   29                                             
CONECT    5    4    6   30   31                                             
CONECT    6    7    5   22   32                                             
CONECT    7    8   19    6   33                                             
CONECT    8    9    7   34   35                                             
CONECT    9    8   10   36   37                                             
CONECT   10   11   16   38    9                                             
CONECT   11   12   10   39   40                                             
CONECT   12   11   13   14   41                                             
CONECT   13   12   42                                                       
CONECT   14   15   12   43   44                                             
CONECT   15   14   16   45   46                                             
CONECT   16   17   15   10   19                                             
CONECT   17   16   18   47   48                                             
CONECT   18   17   49                                                       
CONECT   19    7   20   50   16                                             
CONECT   20   19   21   51   52                                             
CONECT   21   22   20   53   54                                             
CONECT   22   21    3   23    6                                             
CONECT   23   22   55   56   57                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

RDKit          3D

57 60  0  0  0  0  0  0  0  0999 V2000
    3.6571   -5.0799    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -4.6000   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -3.3311    0.5553 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8076   -2.3840    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -0.9643    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8942   -1.1712    0.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2477    0.0167   -0.2606 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0622    1.2083    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240    2.3528    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671    1.8575   -0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9397    3.0247   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    2.5394   -1.4362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0121    3.6433   -1.9988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    1.4170   -2.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3207    0.2695   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.7344   -1.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1312    1.2720   -2.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.3634   -3.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -0.4506   -0.8671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9605   -1.7363   -1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -2.8623   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -2.3779   -0.4624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1058   -2.0683   -1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -4.5738    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -6.0176   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -5.1920   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -3.6608    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -2.3912    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753   -2.6768    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -0.3319    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.4908    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -1.4857    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    0.3448   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391    1.5875    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    0.8784    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    2.8244   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    3.1244    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    1.4129    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    3.5956   -1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825    3.7463   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    2.1903   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810    3.3187   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    1.0345   -2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    1.8144   -3.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780   -0.4892   -2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -0.2102   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    1.4610   -2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    2.2145   -3.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    0.7664   -4.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406   -0.7551   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -2.1250   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -1.5178   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215   -3.2269   -0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -3.7095   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.2682   -2.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.9517   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -1.7649   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
 19  7  1  0
  5  4  1  0
  4  3  1  0
 14 15  1  0
 19 20  1  0
  7  6  1  0
 22 21  1  0
 21 20  1  0
 12 11  1  0
 12 13  1  0
 11 10  1  0
 16 17  1  6
 16 15  1  0
  7 33  1  6
 16 10  1  0
  3  2  1  0
  3 22  1  0
 22 23  1  6
  6  5  1  0
 10 38  1  1
 14 12  1  0
 19 50  1  1
 22  6  1  0
  6 32  1  1
 16 19  1  0
  2  1  2  3
 10  9  1  0
 17 18  1  0
  5 30  1  0
  5 31  1  0
  4 28  1  0
  4 29  1  0
  3 27  1  1
 14 43  1  0
 14 44  1  0
 12 41  1  1
 11 39  1  0
 11 40  1  0
 15 45  1  0
 15 46  1  0
  9 36  1  0
  9 37  1  0
  8 34  1  0
  8 35  1  0
 21 53  1  0
 21 54  1  0
 20 51  1  0
 20 52  1  0
 13 42  1  0
 17 47  1  0
 17 48  1  0
  2 26  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
  1 24  1  0
  1 25  1  0
 18 49  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₂

Average Mass

318.5010 Da

Monoisotopic Mass

318.25588 Da

IUPAC Name

(1S,2R,5S,7S,10S,11S,14R,15R)-14-ethenyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

Traditional Name

(1S,2R,5S,7S,10S,11S,14R,15R)-14-ethenyl-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])([H])[C@]([H])(C([H])=C([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

InChI Identifier

InChI=1S/C21H34O2/c1-3-14-5-7-18-17-6-4-15-12-16(23)8-11-21(15,13-22)19(17)9-10-20(14,18)2/h3,14-19,22-23H,1,4-13H2,2H3/t14-,15-,16-,17-,18-,19-,20+,21+/m0/s1

InChI Key

VBJNSFFFEBGPIC-YVFDZHEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stereonephthya crystalliana	JEOL database	Wang, S. -K., et al, J. Nat. Prod. 69, 103 (2006)
Stereonephthya crystalliana Kukenthal	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
19-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.87	ALOGPS
logP	3.58	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-0.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.08 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

9877199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11702475

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, S. -K., et al. (2006). Wang, S. -K., et al, J. Nat. Prod. 69, 103 (2006) . J. Nat. Prod..

Showing NP-Card for stereonsteroid A (NP0031759)

MOL for NP0031759 (stereonsteroid A)

3D MOL for NP0031759 (stereonsteroid A)

3D SDF for NP0031759 (stereonsteroid A)

3D-SDF for NP0031759 (stereonsteroid A)

PDB for NP0031759 (stereonsteroid A)

3D PDB for NP0031759 (stereonsteroid A)

SMILES for NP0031759 (stereonsteroid A)

INCHI for NP0031759 (stereonsteroid A)

Structure for NP0031759 (stereonsteroid A)

3D Structure for NP0031759 (stereonsteroid A)