NP-MRD: Showing NP-Card for Stoloniferone E (NP0026067)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 18:01:21 UTC

Updated at

2021-06-29 23:51:23 UTC

NP-MRD ID

NP0026067

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stoloniferone E

Provided By

JEOL Database JEOL Logo

Description

Stoloniferone E is found in Clavularia viridis. Stoloniferone E was first documented in 2002 (Duh, C.-Y., et al.). Based on a literature review very few articles have been published on Stoloniferone e.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120013D          

 75 78  0  0  0  0            999 V2000
    5.5834    0.4523    3.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    0.3216    1.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2112   -1.1353    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.3397    0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6069    1.4052   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    1.0633    0.2654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6052    2.1927   -0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0996    2.0097   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9124    0.7735   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    1.9907    0.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4065    3.2421    1.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0792    3.5178    1.9663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7919    2.3177    1.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3083    2.4644    1.7735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6774    2.9130    3.1995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1850    3.0561    3.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6815    4.1632    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.8087    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    1.1557    3.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074   -0.1014    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.7079    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.0697    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -0.6346    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.2765    1.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1749    2.2281    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.1125    1.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4955    0.5225    0.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8038   -0.8692   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.5714   -0.0980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3607    1.9521    0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8268    2.9597   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.1088    3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -0.1505    3.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    1.4913    3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    0.5711    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -1.2730    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.4823    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -1.7905    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.3306    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    0.5157   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    2.2800   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600    1.4938   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    0.1234   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.9321    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    3.1468   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    2.2862   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    2.8831   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.8137   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.7136   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -0.1508   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    1.1110    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.0601    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    4.1224    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    4.4535    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    3.6187    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.5051    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    3.2511    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    3.8781    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    2.1891    3.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    3.2668    4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    4.9604    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    1.5461    4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166   -0.5660    4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012   -1.6583    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    3.1973    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400    2.4172    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    1.7994   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    0.3768    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    1.0291   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487   -0.9487   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.2254   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.1756    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    2.6357   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    3.0662   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    3.9603   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0  0  0  0
 30 10  1  0  0  0  0
 24 18  1  0  0  0  0
 26 14  1  0  0  0  0
 30 31  1  6  0  0  0
 10 11  1  0  0  0  0
 30 13  1  0  0  0  0
 24 26  1  0  0  0  0
 18 16  1  0  0  0  0
 10  8  1  0  0  0  0
  7  8  1  0  0  0  0
 16 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 14  1  0  0  0  0
 22 23  2  0  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
 12 11  1  0  0  0  0
 14 57  1  6  0  0  0
 20 19  1  0  0  0  0
  7  6  1  0  0  0  0
 19 18  2  0  0  0  0
  6  4  1  0  0  0  0
 24 22  1  0  0  0  0
  4  2  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 22 21  1  0  0  0  0
  2  3  1  0  0  0  0
 14 13  1  0  0  0  0
  4  5  1  0  0  0  0
 21 20  2  0  0  0  0
 13 56  1  1  0  0  0
 29 30  1  0  0  0  0
 26 68  1  1  0  0  0
 24 25  1  6  0  0  0
 27 28  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 27 69  1  6  0  0  0
 16 60  1  1  0  0  0
 19 62  1  0  0  0  0
 21 64  1  0  0  0  0
 20 63  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 10 51  1  1  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 17 61  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  4 39  1  1  0  0  0
  2 35  1  1  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
 28 70  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    5.5834    0.4523    3.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    0.3216    1.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2112   -1.1353    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.3397    0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6069    1.4052   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    1.0633    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.1927   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    2.0097   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9124    0.7735   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    1.9907    0.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4065    3.2421    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    3.5178    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    2.3177    1.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3083    2.4644    1.7735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6774    2.9130    3.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    3.0561    3.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6815    4.1632    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.8087    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    1.1557    3.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074   -0.1014    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.7079    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.0697    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -0.6346    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.2765    1.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1749    2.2281    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.1125    1.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4955    0.5225    0.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8038   -0.8692   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.5714   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.9521    0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8268    2.9597   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.1088    3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -0.1505    3.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    1.4913    3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    0.5711    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -1.2730    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.4823    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -1.7905    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.3306    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    0.5157   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    2.2800   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600    1.4938   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    0.1234   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.9321    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    3.1468   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    2.2862   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    2.8831   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.8137   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.7136   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -0.1508   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    1.1110    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.0601    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    4.1224    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    4.4535    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    3.6187    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.5051    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    3.2511    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    3.8781    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    2.1891    3.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    3.2668    4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    4.9604    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    1.5461    4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166   -0.5660    4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012   -1.6583    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    3.1973    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400    2.4172    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    1.7994   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    0.3768    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    1.0291   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487   -0.9487   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.2254   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.1756    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    2.6357   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    3.0662   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    3.9603   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
 30 10  1  0
 24 18  1  0
 26 14  1  0
 30 31  1  6
 10 11  1  0
 30 13  1  0
 24 26  1  0
 18 16  1  0
 10  8  1  0
  7  8  1  0
 16 15  1  0
  8  9  1  0
 15 14  1  0
 22 23  2  0
 13 12  1  0
 16 17  1  0
 12 11  1  0
 14 57  1  6
 20 19  1  0
  7  6  1  0
 19 18  2  0
  6  4  1  0
 24 22  1  0
  4  2  1  0
 26 27  1  0
  2  1  1  0
 22 21  1  0
  2  3  1  0
 14 13  1  0
  4  5  1  0
 21 20  2  0
 13 56  1  1
 29 30  1  0
 26 68  1  1
 24 25  1  6
 27 28  1  0
 12 54  1  0
 12 55  1  0
 29 71  1  0
 29 72  1  0
 27 69  1  6
 16 60  1  1
 19 62  1  0
 21 64  1  0
 20 63  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 15 58  1  0
 15 59  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 10 51  1  1
 11 52  1  0
 11 53  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  0
  9 49  1  0
  9 50  1  0
 17 61  1  0
  6 43  1  0
  6 44  1  0
  4 39  1  1
  2 35  1  1
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
 28 70  1  0
M  END


  Mrv1652306192120013D          

 75 78  0  0  0  0            999 V2000
    5.5834    0.4523    3.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    0.3216    1.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2112   -1.1353    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.3397    0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6069    1.4052   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    1.0633    0.2654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6052    2.1927   -0.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0996    2.0097   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9124    0.7735   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    1.9907    0.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4065    3.2421    1.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0792    3.5178    1.9663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7919    2.3177    1.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3083    2.4644    1.7735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6774    2.9130    3.1995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1850    3.0561    3.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6815    4.1632    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.8087    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    1.1557    3.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074   -0.1014    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.7079    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.0697    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -0.6346    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.2765    1.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1749    2.2281    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.1125    1.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4955    0.5225    0.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8038   -0.8692   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.5714   -0.0980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3607    1.9521    0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8268    2.9597   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.1088    3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -0.1505    3.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    1.4913    3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    0.5711    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -1.2730    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.4823    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -1.7905    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.3306    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    0.5157   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    2.2800   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600    1.4938   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    0.1234   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.9321    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    3.1468   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    2.2862   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    2.8831   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.8137   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.7136   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -0.1508   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    1.1110    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.0601    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    4.1224    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    4.4535    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    3.6187    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.5051    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    3.2511    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    3.8781    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    2.1891    3.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    3.2668    4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    4.9604    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    1.5461    4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166   -0.5660    4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012   -1.6583    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    3.1973    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400    2.4172    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    1.7994   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    0.3768    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    1.0291   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487   -0.9487   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.2254   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.1756    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    2.6357   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    3.0662   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    3.9603   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0  0  0  0
 30 10  1  0  0  0  0
 24 18  1  0  0  0  0
 26 14  1  0  0  0  0
 30 31  1  6  0  0  0
 10 11  1  0  0  0  0
 30 13  1  0  0  0  0
 24 26  1  0  0  0  0
 18 16  1  0  0  0  0
 10  8  1  0  0  0  0
  7  8  1  0  0  0  0
 16 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 14  1  0  0  0  0
 22 23  2  0  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
 12 11  1  0  0  0  0
 14 57  1  6  0  0  0
 20 19  1  0  0  0  0
  7  6  1  0  0  0  0
 19 18  2  0  0  0  0
  6  4  1  0  0  0  0
 24 22  1  0  0  0  0
  4  2  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 22 21  1  0  0  0  0
  2  3  1  0  0  0  0
 14 13  1  0  0  0  0
  4  5  1  0  0  0  0
 21 20  2  0  0  0  0
 13 56  1  1  0  0  0
 29 30  1  0  0  0  0
 26 68  1  1  0  0  0
 24 25  1  6  0  0  0
 27 28  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 27 69  1  6  0  0  0
 16 60  1  1  0  0  0
 19 62  1  0  0  0  0
 21 64  1  0  0  0  0
 20 63  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 10 51  1  1  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 17 61  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  4 39  1  1  0  0  0
  2 35  1  1  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
 28 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C2=C([H])C([H])=C([H])C(=O)[C@]2(C([H])([H])[H])[C@@]2([H])[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]2([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-9,16-21,23-24,26,29-30H,10-15H2,1-6H3/t17-,18+,19-,20+,21-,23+,24+,26+,27+,28+/m0/s1

> <INCHI_KEY>
RYMHLKHGLSCOPD-BONNHHEPSA-N

> <FORMULA>
C28H44O3

> <MOLECULAR_WEIGHT>
428.657

> <EXACT_MASS>
428.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.72104314486535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,8R,10S,11S,14R,15R,17R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-8,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,6-dien-3-one

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
5.577590918333335

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.049985480960398

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.391621996712285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.852095704405187

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
128.39010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,8R,10S,11S,14R,15R,17R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-8,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,6-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    5.5834    0.4523    3.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    0.3216    1.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2112   -1.1353    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.3397    0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6069    1.4052   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    1.0633    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.1927   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    2.0097   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9124    0.7735   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    1.9907    0.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4065    3.2421    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    3.5178    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    2.3177    1.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3083    2.4644    1.7735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6774    2.9130    3.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    3.0561    3.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6815    4.1632    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.8087    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    1.1557    3.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074   -0.1014    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.7079    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.0697    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -0.6346    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.2765    1.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1749    2.2281    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.1125    1.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4955    0.5225    0.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8038   -0.8692   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.5714   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.9521    0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8268    2.9597   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.1088    3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -0.1505    3.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    1.4913    3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    0.5711    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -1.2730    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.4823    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -1.7905    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.3306    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    0.5157   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    2.2800   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600    1.4938   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    0.1234   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.9321    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    3.1468   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    2.2862   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    2.8831   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.8137   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.7136   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -0.1508   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    1.1110    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.0601    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    4.1224    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    4.4535    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    3.6187    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.5051    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    3.2511    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    3.8781    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    2.1891    3.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    3.2668    4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    4.9604    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    1.5461    4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166   -0.5660    4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012   -1.6583    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    3.1973    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400    2.4172    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    1.7994   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    0.3768    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    1.0291   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487   -0.9487   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.2254   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.1756    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    2.6357   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    3.0662   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    3.9603   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
 30 10  1  0
 24 18  1  0
 26 14  1  0
 30 31  1  6
 10 11  1  0
 30 13  1  0
 24 26  1  0
 18 16  1  0
 10  8  1  0
  7  8  1  0
 16 15  1  0
  8  9  1  0
 15 14  1  0
 22 23  2  0
 13 12  1  0
 16 17  1  0
 12 11  1  0
 14 57  1  6
 20 19  1  0
  7  6  1  0
 19 18  2  0
  6  4  1  0
 24 22  1  0
  4  2  1  0
 26 27  1  0
  2  1  1  0
 22 21  1  0
  2  3  1  0
 14 13  1  0
  4  5  1  0
 21 20  2  0
 13 56  1  1
 29 30  1  0
 26 68  1  1
 24 25  1  6
 27 28  1  0
 12 54  1  0
 12 55  1  0
 29 71  1  0
 29 72  1  0
 27 69  1  6
 16 60  1  1
 19 62  1  0
 21 64  1  0
 20 63  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 15 58  1  0
 15 59  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 10 51  1  1
 11 52  1  0
 11 53  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  0
  9 49  1  0
  9 50  1  0
 17 61  1  0
  6 43  1  0
  6 44  1  0
  4 39  1  1
  2 35  1  1
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
 28 70  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       5.583   0.452   3.056  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.268   0.322   1.691  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.211  -1.135   1.223  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.702   1.340   0.656  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.607   1.405  -0.583  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.231   1.063   0.265  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.605   2.193  -0.568  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.100   2.010  -0.903  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.912   0.774  -1.788  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.190   1.991   0.356  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.407   3.242   1.251  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.079   3.518   1.966  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.792   2.318   1.619  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.308   2.464   1.774  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.677   2.913   3.200  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.185   3.056   3.392  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.681   4.163   2.656  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.901   1.809   2.945  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.692   1.156   3.816  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.307  -0.101   3.508  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.140  -0.708   2.333  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.331  -0.070   1.272  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.311  -0.635   0.173  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.594   1.276   1.530  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.175   2.228   0.456  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.023   1.113   1.412  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.495   0.523   0.066  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.804  -0.869  -0.031  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.961   0.571  -0.098  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.361   1.952   0.179  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.827   2.960  -0.897  0.00  0.00           C+0
HETATM   32  H   UNK     0       4.545   0.109   3.031  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.109  -0.151   3.805  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.594   1.491   3.402  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.326   0.571   1.850  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.737  -1.273   0.274  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.181  -1.482   1.099  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.691  -1.791   1.959  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.744   2.331   1.130  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.498   0.516  -1.211  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.371   2.280  -1.197  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.660   1.494  -0.295  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.170   0.123  -0.294  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.643   0.932   1.177  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.752   3.147  -0.048  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.148   2.286  -1.516  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.828   2.883  -1.510  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.961   0.814  -2.324  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.695   0.714  -2.553  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.940  -0.151  -1.202  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.467   1.111   0.955  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.208   3.060   1.976  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.689   4.122   0.662  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.362   4.454   1.604  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.226   3.619   3.047  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.480   1.505   2.296  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.645   3.251   1.091  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.203   3.878   3.412  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.283   2.189   3.925  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.383   3.267   4.450  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.245   4.960   3.001  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.870   1.546   4.816  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.917  -0.566   4.279  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.601  -1.658   2.096  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.674   3.197   0.414  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.240   2.417   0.640  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.104   1.799  -0.550  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.739   0.377   2.182  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.958   1.029  -0.787  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.749  -0.949  -0.284  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.718   0.225  -1.108  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.508  -0.176   0.570  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.516   2.636  -1.896  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.914   3.066  -0.934  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.413   3.960  -0.737  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3   35                                             
CONECT    3    2   36   37   38                                             
CONECT    4    6    2    5   39                                             
CONECT    5    4   40   41   42                                             
CONECT    6    7    4   43   44                                             
CONECT    7    8    6   45   46                                             
CONECT    8   10    7    9   47                                             
CONECT    9    8   48   49   50                                             
CONECT   10   30   11    8   51                                             
CONECT   11   10   12   52   53                                             
CONECT   12   13   11   54   55                                             
CONECT   13   30   12   14   56                                             
CONECT   14   26   15   57   13                                             
CONECT   15   16   14   58   59                                             
CONECT   16   18   15   17   60                                             
CONECT   17   16   61                                                       
CONECT   18   24   16   19                                                  
CONECT   19   20   18   62                                                  
CONECT   20   19   21   63                                                  
CONECT   21   22   20   64                                                  
CONECT   22   23   24   21                                                  
CONECT   23   22                                                            
CONECT   24   18   26   22   25                                             
CONECT   25   24   65   66   67                                             
CONECT   26   14   24   27   68                                             
CONECT   27   29   26   28   69                                             
CONECT   28   27   70                                                       
CONECT   29   27   30   71   72                                             
CONECT   30   10   31   13   29                                             
CONECT   31   30   73   74   75                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    5.5834    0.4523    3.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677    0.3216    1.6908 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2112   -1.1353    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.3397    0.6564 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6069    1.4052   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314    1.0633    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.1927   -0.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996    2.0097   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9124    0.7735   -1.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    1.9907    0.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4065    3.2421    1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    3.5178    1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919    2.3177    1.6185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3083    2.4644    1.7735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6774    2.9130    3.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    3.0561    3.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6815    4.1632    2.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    1.8087    2.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6920    1.1557    3.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074   -0.1014    3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.7079    2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -0.0697    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111   -0.6346    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.2765    1.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1749    2.2281    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229    1.1125    1.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4955    0.5225    0.0656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8038   -0.8692   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613    0.5714   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    1.9521    0.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8268    2.9597   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.1088    3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -0.1505    3.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5940    1.4913    3.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    0.5711    1.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -1.2730    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.4823    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6913   -1.7905    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.3306    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978    0.5157   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    2.2800   -1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6600    1.4938   -0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    0.1234   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.9321    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    3.1468   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    2.2862   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8281    2.8831   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.8137   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.7136   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -0.1508   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    1.1110    0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    3.0601    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    4.1224    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3616    4.4535    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    3.6187    3.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.5051    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450    3.2511    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025    3.8781    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831    2.1891    3.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    3.2668    4.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    4.9604    3.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    1.5461    4.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9166   -0.5660    4.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012   -1.6583    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740    3.1973    0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2400    2.4172    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    1.7994   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    0.3768    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577    1.0291   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487   -0.9487   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    0.2254   -1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084   -0.1756    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    2.6357   -1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    3.0662   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    3.9603   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 27  1  0
 30 10  1  0
 24 18  1  0
 26 14  1  0
 30 31  1  6
 10 11  1  0
 30 13  1  0
 24 26  1  0
 18 16  1  0
 10  8  1  0
  7  8  1  0
 16 15  1  0
  8  9  1  0
 15 14  1  0
 22 23  2  0
 13 12  1  0
 16 17  1  0
 12 11  1  0
 14 57  1  6
 20 19  1  0
  7  6  1  0
 19 18  2  0
  6  4  1  0
 24 22  1  0
  4  2  1  0
 26 27  1  0
  2  1  1  0
 22 21  1  0
  2  3  1  0
 14 13  1  0
  4  5  1  0
 21 20  2  0
 13 56  1  1
 29 30  1  0
 26 68  1  1
 24 25  1  6
 27 28  1  0
 12 54  1  0
 12 55  1  0
 29 71  1  0
 29 72  1  0
 27 69  1  6
 16 60  1  1
 19 62  1  0
 21 64  1  0
 20 63  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 15 58  1  0
 15 59  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 10 51  1  1
 11 52  1  0
 11 53  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  0
  9 49  1  0
  9 50  1  0
 17 61  1  0
  6 43  1  0
  6 44  1  0
  4 39  1  1
  2 35  1  1
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
 28 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₃

Average Mass

428.6570 Da

Monoisotopic Mass

428.32905 Da

IUPAC Name

(1S,2R,8R,10S,11S,14R,15R,17R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-8,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,6-dien-3-one

Traditional Name

(1S,2R,8R,10S,11S,14R,15R,17R)-14-[(2R,5S)-5,6-dimethylheptan-2-yl]-8,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-4,6-dien-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C2=C([H])C([H])=C([H])C(=O)[C@]2(C([H])([H])[H])[C@@]2([H])[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]2([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H44O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-9,16-21,23-24,26,29-30H,10-15H2,1-6H3/t17-,18+,19-,20+,21-,23+,24+,26+,27+,28+/m0/s1

InChI Key

RYMHLKHGLSCOPD-BONNHHEPSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clavularia viridis	JEOL database	Duh, C.-Y., et al, J. Nat. Prod. 65, 1535 (2002)

Chemical Taxonomy

Classification

Not classified

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	5.28	ALOGPS
logP	5.58	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	128.39 m³·mol⁻¹	ChemAxon
Polarizability	51.72 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00046431

Chemspider ID

9297966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Duh, C.-Y., et al. (2002). Duh, C.-Y., et al, J. Nat. Prod. 65, 1535 (2002). J. Nat. Prod..

Showing NP-Card for Stoloniferone E (NP0026067)

MOL for NP0026067 (Stoloniferone E)

3D MOL for NP0026067 (Stoloniferone E)

3D SDF for NP0026067 (Stoloniferone E)

3D-SDF for NP0026067 (Stoloniferone E)

PDB for NP0026067 (Stoloniferone E)

3D PDB for NP0026067 (Stoloniferone E)

SMILES for NP0026067 (Stoloniferone E)

INCHI for NP0026067 (Stoloniferone E)

Structure for NP0026067 (Stoloniferone E)

3D Structure for NP0026067 (Stoloniferone E)