NP-MRD: Showing NP-Card for toonaciliatavarin E (NP0036606)

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Record Information

Version

2.0

Created at

2021-06-20 19:44:05 UTC

Updated at

2021-06-30 00:08:21 UTC

NP-MRD ID

NP0036606

Secondary Accession Numbers

None

Natural Product Identification

Common Name

toonaciliatavarin E

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. toonaciliatavarin E is found in Toona ciliata. toonaciliatavarin E was first documented in 2012 (Zhang, F., et al.). Based on a literature review very few articles have been published on (1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121443D          

 85 88  0  0  0  0            999 V2000
    3.0643    2.2403    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    2.4500   -0.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4691    1.8105    0.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2204    2.3022    1.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4773    1.1515    2.7071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9648    0.1948    1.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3101    0.7883    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -1.2503    1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -1.5978    3.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -2.9877    3.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8184   -4.0688    2.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3746   -5.4917    2.8847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6334   -6.0223    4.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -5.5652    3.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -6.4553    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -7.6133    1.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -5.9713    0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6940   -4.6507    0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0676   -3.5347    1.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5270   -3.0891    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.3033    0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0396   -1.7020   -0.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1666   -0.4357   -0.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2412    0.2638    0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5326   -0.4126    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.0836   -1.6870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5946    2.3705   -2.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.8942   -2.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5144    4.2594   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    2.3272   -3.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4373    3.1882   -4.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    2.1175   -4.9501 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0271    1.4624   -6.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    3.4109   -5.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    1.2154   -4.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.0574    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    2.2360    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.3117    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    3.5320   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    2.2115   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    2.5898    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    3.1899    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.6580    3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    1.5323    3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    1.8542    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    0.6976    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.2863    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.8372    3.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -3.2302    4.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -2.9587    3.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -4.1934    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -7.0462    4.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.4092    5.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -6.0433    3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -6.5935    3.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -4.9405    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -5.2829    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -6.7213   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -5.9021    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -4.3389   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -4.8207    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -2.7184   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -2.2915    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -3.9053    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -2.7192    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.4563   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -1.4657   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -0.7106   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.2583   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.1306    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.4746    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.4321    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.0141   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.8374   -3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    2.9469   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    4.2393   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    1.3530   -3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.0943   -4.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.5047   -5.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    2.1031   -6.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    1.2366   -6.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    4.1698   -5.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    3.8298   -4.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.2145   -6.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.9502   -5.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
  2 26  1  0  0  0  0
  9  8  2  0  0  0  0
 21  8  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
 19 11  1  0  0  0  0
  2  1  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 22  1  0  0  0  0
 15 16  2  0  0  0  0
  8  6  1  0  0  0  0
 19 20  1  1  0  0  0
 23 22  1  0  0  0  0
 12 13  1  1  0  0  0
 23 24  1  0  0  0  0
  3 40  1  6  0  0  0
 12 14  1  0  0  0  0
 24  6  1  0  0  0  0
 11 51  1  6  0  0  0
 17 15  1  0  0  0  0
 21 65  1  1  0  0  0
 17 18  1  0  0  0  0
 24 25  1  1  0  0  0
 15 12  1  0  0  0  0
 28 29  1  0  0  0  0
 19 21  1  0  0  0  0
 30 32  1  0  0  0  0
 11 10  1  0  0  0  0
 32 33  1  0  0  0  0
  6  5  1  0  0  0  0
 32 34  1  0  0  0  0
  5  4  1  0  0  0  0
 32 35  1  1  0  0  0
  4  3  1  0  0  0  0
  6  7  1  6  0  0  0
  3 24  1  0  0  0  0
 26 27  1  0  0  0  0
 17 58  1  0  0  0  0
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  2 39  1  6  0  0  0
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M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.0643    2.2403    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    2.4500   -0.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4691    1.8105    0.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2204    2.3022    1.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    1.1515    2.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648    0.1948    1.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3101    0.7883    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -1.2503    1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -1.5978    3.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -2.9877    3.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184   -4.0688    2.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3746   -5.4917    2.8847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6334   -6.0223    4.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -5.5652    3.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -6.4553    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -7.6133    1.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -5.9713    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -4.6507    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -3.5347    1.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5270   -3.0891    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.3033    0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0396   -1.7020   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -0.4357   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.2638    0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5326   -0.4126    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.0836   -1.6870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5946    2.3705   -2.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.8942   -2.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5144    4.2594   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    2.3272   -3.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4373    3.1882   -4.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    2.1175   -4.9501 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0271    1.4624   -6.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3087    1.2154   -4.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9664    2.2360    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6603   -3.2302    4.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1522   -4.9405    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -5.2829    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -6.7213   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -5.9021    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -4.3389   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -4.8207    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -2.7184   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -2.2915    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -3.9053    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -2.7192    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.4563   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -1.4657   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -0.7106   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.2583   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.1306    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.4746    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.4321    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.0141   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.8374   -3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    2.9469   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    4.2393   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    1.3530   -3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.0943   -4.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.5047   -5.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    2.1031   -6.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    1.2366   -6.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    4.1698   -5.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    3.8298   -4.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.2145   -6.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.9502   -5.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  3  2  1  0
  2 26  1  0
  9  8  2  0
 21  8  1  0
 12 11  1  0
 19 18  1  0
 19 11  1  0
  2  1  1  0
 26 28  1  0
 28 30  1  0
 30 31  1  0
 21 22  1  0
 15 16  2  0
  8  6  1  0
 19 20  1  1
 23 22  1  0
 12 13  1  1
 23 24  1  0
  3 40  1  6
 12 14  1  0
 24  6  1  0
 11 51  1  6
 17 15  1  0
 21 65  1  1
 17 18  1  0
 24 25  1  1
 15 12  1  0
 28 29  1  0
 19 21  1  0
 30 32  1  0
 11 10  1  0
 32 33  1  0
  6  5  1  0
 32 34  1  0
  5  4  1  0
 32 35  1  1
  4  3  1  0
  6  7  1  6
  3 24  1  0
 26 27  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 10 49  1  0
 10 50  1  0
  9 48  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
  2 39  1  6
 26 73  1  1
 28 75  1  1
 30 77  1  1
 31 78  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 20 62  1  0
 20 63  1  0
 20 64  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 29 76  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 27 74  1  0
M  END


  Mrv1652306202121443D          

 85 88  0  0  0  0            999 V2000
    3.0643    2.2403    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    2.4500   -0.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4691    1.8105    0.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2204    2.3022    1.9554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4773    1.1515    2.7071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9648    0.1948    1.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3101    0.7883    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -1.2503    1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -1.5978    3.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1525   -2.9877    3.5806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8184   -4.0688    2.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3746   -5.4917    2.8847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6334   -6.0223    4.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -5.5652    3.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -6.4553    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -7.6133    1.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -5.9713    0.3266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6940   -4.6507    0.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0676   -3.5347    1.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5270   -3.0891    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841   -2.3033    0.8796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0396   -1.7020   -0.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1666   -0.4357   -0.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2412    0.2638    0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5326   -0.4126    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.0836   -1.6870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5946    2.3705   -2.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.8942   -2.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5144    4.2594   -2.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    2.3272   -3.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4373    3.1882   -4.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    2.1175   -4.9501 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0271    1.4624   -6.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    3.4109   -5.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    1.2154   -4.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.0574    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    2.2360    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.3117    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    3.5320   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    2.2115   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    2.5898    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    3.1899    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377    0.6580    3.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    1.5323    3.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    1.8542    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947    0.6976    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844    0.2863    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.8372    3.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -3.2302    4.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -2.9587    3.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -4.1934    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -7.0462    4.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.4092    5.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -6.0433    3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -6.5935    3.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -4.9405    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -5.2829    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -6.7213   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -5.9021    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -4.3389   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -4.8207    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -2.7184   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -2.2915    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -3.9053    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -2.7192    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.4563   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -1.4657   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -0.7106   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.2583   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.1306    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.4746    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.4321    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.0141   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.8374   -3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    2.9469   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    4.2393   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    1.3530   -3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.0943   -4.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.5047   -5.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    2.1031   -6.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    1.2366   -6.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    4.1698   -5.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    3.8298   -4.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.2145   -6.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.9502   -5.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
  2 26  1  0  0  0  0
  9  8  2  0  0  0  0
 21  8  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
 19 11  1  0  0  0  0
  2  1  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 22  1  0  0  0  0
 15 16  2  0  0  0  0
  8  6  1  0  0  0  0
 19 20  1  1  0  0  0
 23 22  1  0  0  0  0
 12 13  1  1  0  0  0
 23 24  1  0  0  0  0
  3 40  1  6  0  0  0
 12 14  1  0  0  0  0
 24  6  1  0  0  0  0
 11 51  1  6  0  0  0
 17 15  1  0  0  0  0
 21 65  1  1  0  0  0
 17 18  1  0  0  0  0
 24 25  1  1  0  0  0
 15 12  1  0  0  0  0
 28 29  1  0  0  0  0
 19 21  1  0  0  0  0
 30 32  1  0  0  0  0
 11 10  1  0  0  0  0
 32 33  1  0  0  0  0
  6  5  1  0  0  0  0
 32 34  1  0  0  0  0
  5  4  1  0  0  0  0
 32 35  1  1  0  0  0
  4  3  1  0  0  0  0
  6  7  1  6  0  0  0
  3 24  1  0  0  0  0
 26 27  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  9 48  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  2 39  1  6  0  0  0
 26 73  1  1  0  0  0
 28 75  1  1  0  0  0
 30 77  1  1  0  0  0
 31 78  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 29 76  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 27 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036606

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-17(23(32)24(33)25(34)27(4,5)35)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-35H,10-16H2,1-8H3/t17-,18+,19+,21+,23-,24+,25+,28-,29+,30-/m1/s1

> <INCHI_KEY>
VJZLXWOKCKPDRO-QJZFJMQFSA-N

> <FORMULA>
C30H50O5

> <MOLECULAR_WEIGHT>
490.725

> <EXACT_MASS>
490.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.46320569365341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.101565756666666

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.841754978640271

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.724074222053659

> <JCHEM_PKA_STRONGEST_BASIC>
-3.127451200017463

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
138.9826

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    3.0643    2.2403    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    2.4500   -0.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0271    1.4624   -6.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    3.4109   -5.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    1.2154   -4.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9664    2.2360    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.3117    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6844    0.2863    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.8372    3.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -3.2302    4.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2293   -2.9587    3.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -4.1934    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406   -7.0462    4.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.4092    5.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -6.0433    3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -6.5935    3.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -4.9405    4.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047   -5.2829    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -6.7213   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4784   -5.9021    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308   -4.3389   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -4.8207    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -2.7184   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -2.2915    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -3.9053    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -2.7192    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.4563   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -1.4657   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -0.7106   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    0.2583   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.1306    1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.4746    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.4321    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.0141   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    1.8374   -3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    2.9469   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398    4.2393   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    1.3530   -3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    4.0943   -4.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.5047   -5.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    2.1031   -6.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    1.2366   -6.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    4.1698   -5.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    3.8298   -4.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.2145   -6.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.9502   -5.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  3  2  1  0
  2 26  1  0
  9  8  2  0
 21  8  1  0
 12 11  1  0
 19 18  1  0
 19 11  1  0
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 28 30  1  0
 30 31  1  0
 21 22  1  0
 15 16  2  0
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 19 20  1  1
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 12 13  1  1
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 24  6  1  0
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  7 47  1  0
 27 74  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       3.064   2.240   0.554  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.730   2.450  -0.178  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.469   1.811   0.498  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.220   2.302   1.955  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.477   1.151   2.707  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.965   0.195   1.600  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.310   0.788   1.070  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.272  -1.250   1.978  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.737  -1.598   3.193  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.152  -2.988   3.581  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.818  -4.069   2.527  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.375  -5.492   2.885  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.633  -6.022   4.138  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.878  -5.565   3.195  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.090  -6.455   1.723  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.708  -7.613   1.902  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.395  -5.971   0.327  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.694  -4.651   0.057  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.068  -3.535   1.064  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.527  -3.089   0.807  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.084  -2.303   0.880  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.040  -1.702  -0.546  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.167  -0.436  -0.723  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.241   0.264   0.592  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.533  -0.413   1.135  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.857   2.084  -1.687  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.595   2.370  -2.303  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.938   2.894  -2.442  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.514   4.259  -2.610  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.386   2.327  -3.815  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.437   3.188  -4.300  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.338   2.118  -4.950  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.027   1.462  -6.162  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.661   3.411  -5.415  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.309   1.215  -4.508  0.00  0.00           O+0
HETATM   36  H   UNK     0       3.756   3.057   0.322  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.966   2.236   1.640  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.556   1.312   0.251  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.533   3.532  -0.131  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.372   2.212  -0.084  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.127   2.590   2.492  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.423   3.190   1.935  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.238   0.658   3.376  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.289   1.532   3.338  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.247   1.854   0.833  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.095   0.698   1.833  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.684   0.286   0.176  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.890  -0.837   3.955  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.660  -3.230   4.529  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.229  -2.959   3.777  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.723  -4.193   2.583  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.941  -7.046   4.383  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.837  -5.409   5.022  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.549  -6.043   3.980  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.167  -6.593   3.447  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.152  -4.941   4.050  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.505  -5.283   2.350  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.034  -6.721  -0.387  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.478  -5.902   0.200  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.931  -4.339  -0.968  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.609  -4.821   0.089  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.654  -2.718  -0.215  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.853  -2.292   1.481  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.240  -3.905   0.908  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.079  -2.719   1.030  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.669  -2.456  -1.251  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.051  -1.466  -0.892  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.724  -0.711  -1.300  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.723   0.258  -1.364  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.967   0.131   1.980  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.296  -0.475   0.353  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.384  -1.432   1.489  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.071   1.014  -1.780  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.581   1.837  -3.129  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.850   2.947  -1.840  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.540   4.239  -2.501  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.849   1.353  -3.610  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.167   4.094  -4.042  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.479   0.505  -5.879  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.806   2.103  -6.589  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.302   1.237  -6.953  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.388   4.170  -5.720  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.014   3.830  -4.640  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.000   3.215  -6.268  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.800   0.950  -5.299  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3   26    1   39                                             
CONECT    3    2   40    4   24                                             
CONECT    4    5    3   41   42                                             
CONECT    5    6    4   43   44                                             
CONECT    6    8   24    5    7                                             
CONECT    7    6   45   46   47                                             
CONECT    8    9   21    6                                                  
CONECT    9   10    8   48                                                  
CONECT   10    9   11   49   50                                             
CONECT   11   12   19   51   10                                             
CONECT   12   11   13   14   15                                             
CONECT   13   12   52   53   54                                             
CONECT   14   12   55   56   57                                             
CONECT   15   16   17   12                                                  
CONECT   16   15                                                            
CONECT   17   15   18   58   59                                             
CONECT   18   19   17   60   61                                             
CONECT   19   18   11   20   21                                             
CONECT   20   19   62   63   64                                             
CONECT   21    8   22   65   19                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23    6   25    3                                             
CONECT   25   24   70   71   72                                             
CONECT   26    2   28   27   73                                             
CONECT   27   26   74                                                       
CONECT   28   26   30   29   75                                             
CONECT   29   28   76                                                       
CONECT   30   28   31   32   77                                             
CONECT   31   30   78                                                       
CONECT   32   30   33   34   35                                             
CONECT   33   32   79   80   81                                             
CONECT   34   32   82   83   84                                             
CONECT   35   32   85                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
    3.0643    2.2403    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₅

Average Mass

490.7250 Da

Monoisotopic Mass

490.36582 Da

IUPAC Name

(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

Traditional Name

(1R,2R,7R,11S,14S,15S)-2,6,6,11,15-pentamethyl-14-[(2R,3R,4S,5S)-3,4,5,6-tetrahydroxy-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H50O5/c1-17(23(32)24(33)25(34)27(4,5)35)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-35H,10-16H2,1-8H3/t17-,18+,19+,21+,23-,24+,25+,28-,29+,30-/m1/s1

InChI Key

VJZLXWOKCKPDRO-QJZFJMQFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Toona ciliata	JEOL database	Zhang, F., et al, J. Nat. Prod. 75, 538 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tetrahydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Cholane-skeleton
Bile acid, alcohol, or derivatives
22-hydroxysteroid
3-oxo-5-alpha-steroid
3-oxo-delta-7-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
Delta-7-steroid
Steroid
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Polyol
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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	4.68	ALOGPS
logP	4.1	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.98 m³·mol⁻¹	ChemAxon
Polarizability	57.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101572683

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, F., et al. (2012). Zhang, F., et al, J. Nat. Prod. 75, 538 (2012). J. Nat. Prod..

Showing NP-Card for toonaciliatavarin E (NP0036606)

MOL for NP0036606 (toonaciliatavarin E)

3D MOL for NP0036606 (toonaciliatavarin E)

3D SDF for NP0036606 (toonaciliatavarin E)

3D-SDF for NP0036606 (toonaciliatavarin E)

PDB for NP0036606 (toonaciliatavarin E)

3D PDB for NP0036606 (toonaciliatavarin E)

SMILES for NP0036606 (toonaciliatavarin E)

INCHI for NP0036606 (toonaciliatavarin E)

Structure for NP0036606 (toonaciliatavarin E)

3D Structure for NP0036606 (toonaciliatavarin E)