NP-MRD: Showing NP-Card for jaspolide E (NP0029484)

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Record Information

Version

2.0

Created at

2021-06-19 21:05:52 UTC

Updated at

2021-06-29 23:56:51 UTC

NP-MRD ID

NP0029484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

jaspolide E

Provided By

JEOL Database JEOL Logo

Description

jaspolide E is found in Geodia japonica and Jaspis sp.. jaspolide E was first documented in 2006 (Tang, S., et al.). Based on a literature review very few articles have been published on (3E,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123053D          

 78 80  0  0  0  0            999 V2000
   -1.1624   10.5417    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    9.4520    2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    9.6711    3.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    8.1011    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    7.0873    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    5.7398    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    5.5207    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    4.6672    2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    5.0571    2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    3.4127    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    2.2010    2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.9828    2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.2808    2.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.2428    4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -1.4228    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.7726    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -3.0205    3.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -3.8072    1.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3441   -2.9000    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4787   -1.6973    0.7234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0081   -2.0201    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.5930   -0.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8447   -1.1071   -1.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2570   -2.5123   -2.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0821   -2.9740   -3.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0340   -1.9388   -4.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.0820   -4.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -4.3207   -3.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0247   -4.8925   -4.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -5.6533   -4.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -6.1631   -6.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -5.8946   -4.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -5.3649   -2.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1314   -4.8179   -1.0409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0171   -3.5561   -1.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4056   -3.9810   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   11.1965    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   10.1273    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   11.1147    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    7.9768    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    7.2253    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    5.3976    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    5.8624    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    4.2346    2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    3.2661    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    2.2962    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    0.9067    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.0305    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -0.3466    4.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.6884    4.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -4.4300    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -4.4185    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -2.4606    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -1.1346    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -2.3475    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.8057    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.0567   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    0.0543   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -0.3752   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.1089   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -2.4268   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -0.9987   -4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -2.3155   -5.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -1.7103   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -3.0521   -5.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -2.2518   -4.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -4.0190   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -4.0807   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -6.7889   -6.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -5.3225   -6.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -6.7687   -6.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -6.2010   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -5.8181   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -4.5932   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -5.6118   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -4.5174   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -4.6668   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -3.1159   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  6  0  0  0
 33 28  1  0  0  0  0
 19 20  1  0  0  0  0
 12 11  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
  6  7  2  0  0  0  0
 20 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10  8  2  0  0  0  0
 15 13  2  0  0  0  0
 13 12  1  0  0  0  0
  8  6  1  0  0  0  0
 19 53  1  6  0  0  0
 33 34  1  0  0  0  0
 20 21  1  1  0  0  0
 28 25  1  0  0  0  0
 24 61  1  1  0  0  0
 25 24  1  0  0  0  0
 16 17  2  0  0  0  0
 35 34  1  0  0  0  0
 29 30  1  0  0  0  0
 35 24  1  0  0  0  0
 30 31  1  0  0  0  0
 35 19  1  0  0  0  0
 30 32  2  0  0  0  0
 24 23  1  0  0  0  0
 13 14  1  0  0  0  0
 23 22  1  0  0  0  0
  6  5  1  0  0  0  0
 22 20  1  0  0  0  0
  5  4  2  0  0  0  0
 28 29  1  0  0  0  0
  4  2  1  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 35 36  1  6  0  0  0
  2  3  2  0  0  0  0
 12 47  1  0  0  0  0
 11 46  1  0  0  0  0
 10 45  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 28 68  1  1  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
  5 41  1  0  0  0  0
  4 40  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -1.1624   10.5417    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    9.4520    2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    9.6711    3.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    8.1011    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    7.0873    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    5.7398    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    5.5207    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    4.6672    2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    5.0571    2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    3.4127    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    2.2010    2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.9828    2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.2808    2.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.2428    4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -1.4228    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.7726    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -3.0205    3.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -3.8072    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -2.9000    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4787   -1.6973    0.7234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0081   -2.0201    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.5930   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.1071   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -2.5123   -2.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0821   -2.9740   -3.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0340   -1.9388   -4.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.0820   -4.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -4.3207   -3.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0247   -4.8925   -4.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -5.6533   -4.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -6.1631   -6.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -5.8946   -4.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -5.3649   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -4.8179   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -3.5561   -1.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4056   -3.9810   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   11.1965    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   10.1273    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   11.1147    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    7.9768    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    7.2253    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    5.3976    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    5.8624    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    4.2346    2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    3.2661    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    2.2962    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    0.9067    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.0305    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -0.3466    4.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.6884    4.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -4.4300    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -4.4185    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -2.4606    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -1.1346    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -2.3475    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.8057    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.0567   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    0.0543   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -0.3752   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.1089   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -2.4268   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -0.9987   -4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -2.3155   -5.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -1.7103   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -3.0521   -5.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -2.2518   -4.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -4.0190   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -4.0807   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -6.7889   -6.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -5.3225   -6.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -6.7687   -6.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -6.2010   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -5.8181   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -4.5932   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -5.6118   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -4.5174   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -4.6668   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -3.1159   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  6
 33 28  1  0
 19 20  1  0
 12 11  2  0
  8  9  1  0
 11 10  1  0
  6  7  2  0
 20 15  1  0
 15 16  1  0
 16 18  1  0
 18 19  1  0
 10  8  2  0
 15 13  2  0
 13 12  1  0
  8  6  1  0
 19 53  1  6
 33 34  1  0
 20 21  1  1
 28 25  1  0
 24 61  1  1
 25 24  1  0
 16 17  2  0
 35 34  1  0
 29 30  1  0
 35 24  1  0
 30 31  1  0
 35 19  1  0
 30 32  2  0
 24 23  1  0
 13 14  1  0
 23 22  1  0
  6  5  1  0
 22 20  1  0
  5  4  2  0
 28 29  1  0
  4  2  1  0
 25 26  1  0
  2  1  1  0
 35 36  1  6
  2  3  2  0
 12 47  1  0
 11 46  1  0
 10 45  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 33 72  1  0
 33 73  1  0
 28 68  1  1
 34 74  1  0
 34 75  1  0
 23 59  1  0
 23 60  1  0
 22 57  1  0
 22 58  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 18 51  1  0
 18 52  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
  5 41  1  0
  4 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306192123053D          

 78 80  0  0  0  0            999 V2000
   -1.1624   10.5417    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    9.4520    2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    9.6711    3.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    8.1011    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    7.0873    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    5.7398    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    5.5207    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    4.6672    2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    5.0571    2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    3.4127    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    2.2010    2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.9828    2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.2808    2.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.2428    4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -1.4228    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.7726    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -3.0205    3.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -3.8072    1.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3441   -2.9000    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4787   -1.6973    0.7234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0081   -2.0201    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.5930   -0.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8447   -1.1071   -1.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2570   -2.5123   -2.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0821   -2.9740   -3.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0340   -1.9388   -4.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.0820   -4.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -4.3207   -3.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0247   -4.8925   -4.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -5.6533   -4.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -6.1631   -6.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -5.8946   -4.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -5.3649   -2.4267 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1314   -4.8179   -1.0409 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0171   -3.5561   -1.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4056   -3.9810   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   11.1965    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   10.1273    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   11.1147    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    7.9768    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    7.2253    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    5.3976    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    5.8624    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    4.2346    2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    3.2661    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    2.2962    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    0.9067    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.0305    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -0.3466    4.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.6884    4.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -4.4300    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -4.4185    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -2.4606    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -1.1346    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -2.3475    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.8057    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.0567   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    0.0543   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -0.3752   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.1089   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -2.4268   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -0.9987   -4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -2.3155   -5.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -1.7103   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -3.0521   -5.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -2.2518   -4.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -4.0190   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -4.0807   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -6.7889   -6.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -5.3225   -6.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -6.7687   -6.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -6.2010   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -5.8181   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -4.5932   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -5.6118   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -4.5174   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -4.6668   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -3.1159   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  6  0  0  0
 33 28  1  0  0  0  0
 19 20  1  0  0  0  0
 12 11  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
  6  7  2  0  0  0  0
 20 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10  8  2  0  0  0  0
 15 13  2  0  0  0  0
 13 12  1  0  0  0  0
  8  6  1  0  0  0  0
 19 53  1  6  0  0  0
 33 34  1  0  0  0  0
 20 21  1  1  0  0  0
 28 25  1  0  0  0  0
 24 61  1  1  0  0  0
 25 24  1  0  0  0  0
 16 17  2  0  0  0  0
 35 34  1  0  0  0  0
 29 30  1  0  0  0  0
 35 24  1  0  0  0  0
 30 31  1  0  0  0  0
 35 19  1  0  0  0  0
 30 32  2  0  0  0  0
 24 23  1  0  0  0  0
 13 14  1  0  0  0  0
 23 22  1  0  0  0  0
  6  5  1  0  0  0  0
 22 20  1  0  0  0  0
  5  4  2  0  0  0  0
 28 29  1  0  0  0  0
  4  2  1  0  0  0  0
 25 26  1  0  0  0  0
  2  1  1  0  0  0  0
 35 36  1  6  0  0  0
  2  3  2  0  0  0  0
 12 47  1  0  0  0  0
 11 46  1  0  0  0  0
 10 45  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 28 68  1  1  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
  5 41  1  0  0  0  0
  4 40  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]/C(=C(/[H])\C(=C1\C(=O)C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])\C([H])([H])[H])/C(/[H])=C(/C(=O)C(\[H])=C(/[H])C(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O5/c1-19(23(34)13-12-21(3)32)10-9-11-20(2)28-24(35)18-26-30(7)17-15-27(36-22(4)33)29(5,6)25(30)14-16-31(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,13-12+,19-10+,28-20-/t25-,26-,27-,30-,31-/m0/s1

> <INCHI_KEY>
CDPPOXOHMOXLAH-INRSCHNNSA-N

> <FORMULA>
C31H42O5

> <MOLECULAR_WEIGHT>
494.672

> <EXACT_MASS>
494.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.44521121182807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
5.852471200666665

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.980667226882446

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.35075051997296

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81046249119697

> <JCHEM_POLAR_SURFACE_AREA>
77.50999999999999

> <JCHEM_REFRACTIVITY>
145.31659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-octahydrocyclopenta[a]naphthalen-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -1.1624   10.5417    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    9.4520    2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    9.6711    3.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    8.1011    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    7.0873    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    5.7398    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    5.5207    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    4.6672    2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    5.0571    2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    3.4127    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    2.2010    2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.9828    2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.2808    2.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.2428    4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -1.4228    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.7726    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -3.0205    3.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -3.8072    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -2.9000    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4787   -1.6973    0.7234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0081   -2.0201    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.5930   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.1071   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -2.5123   -2.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0821   -2.9740   -3.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0340   -1.9388   -4.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.0820   -4.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -4.3207   -3.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0247   -4.8925   -4.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -5.6533   -4.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -6.1631   -6.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040   -5.8946   -4.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2408   -5.3649   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -4.8179   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -3.5561   -1.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4056   -3.9810   -1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   11.1965    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   10.1273    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   11.1147    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    7.9768    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    7.2253    3.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    5.3976    3.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    5.8624    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    4.2346    2.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    3.2661    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    2.2962    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601    0.9067    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.0305    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846   -0.3466    4.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.6884    4.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -4.4300    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -4.4185    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -2.4606    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -1.1346    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -2.3475    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.8057    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.0567   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    0.0543   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -0.3752   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.1089   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -2.4268   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -0.9987   -4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -2.3155   -5.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -1.7103   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -3.0521   -5.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -2.2518   -4.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -4.0190   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -4.0807   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -6.7889   -6.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -5.3225   -6.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -6.7687   -6.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -6.2010   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -5.8181   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -4.5932   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -5.6118   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -4.5174   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -4.6668   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -3.1159   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  6
 33 28  1  0
 19 20  1  0
 12 11  2  0
  8  9  1  0
 11 10  1  0
  6  7  2  0
 20 15  1  0
 15 16  1  0
 16 18  1  0
 18 19  1  0
 10  8  2  0
 15 13  2  0
 13 12  1  0
  8  6  1  0
 19 53  1  6
 33 34  1  0
 20 21  1  1
 28 25  1  0
 24 61  1  1
 25 24  1  0
 16 17  2  0
 35 34  1  0
 29 30  1  0
 35 24  1  0
 30 31  1  0
 35 19  1  0
 30 32  2  0
 24 23  1  0
 13 14  1  0
 23 22  1  0
  6  5  1  0
 22 20  1  0
  5  4  2  0
 28 29  1  0
  4  2  1  0
 25 26  1  0
  2  1  1  0
 35 36  1  6
  2  3  2  0
 12 47  1  0
 11 46  1  0
 10 45  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 33 72  1  0
 33 73  1  0
 28 68  1  1
 34 74  1  0
 34 75  1  0
 23 59  1  0
 23 60  1  0
 22 57  1  0
 22 58  1  0
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 26 63  1  0
 26 64  1  0
 36 76  1  0
 36 77  1  0
 36 78  1  0
 27 65  1  0
 27 66  1  0
 27 67  1  0
 18 51  1  0
 18 52  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
  5 41  1  0
  4 40  1  0
  1 37  1  0
  1 38  1  0
  1 39  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      -1.162  10.542   1.597  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.358   9.452   2.253  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.335   9.671   3.244  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.412   8.101   1.638  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.256   7.087   2.205  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.189   5.740   1.585  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.539   5.521   0.620  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.042   4.667   2.198  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.354   5.057   2.812  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.565   3.413   2.073  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.188   2.201   2.568  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.661   0.983   2.359  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.228  -0.281   2.824  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.900  -0.243   4.181  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.099  -1.423   2.110  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.628  -2.773   2.570  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.089  -3.021   3.674  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.481  -3.807   1.485  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.344  -2.900   0.268  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.479  -1.697   0.723  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.008  -2.020   1.007  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.638  -0.593  -0.362  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.845  -1.107  -1.812  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.257  -2.512  -2.011  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.082  -2.974  -3.468  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.034  -1.939  -4.134  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.133  -3.082  -4.406  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.879  -4.321  -3.358  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.025  -4.893  -4.675  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.132  -5.653  -4.890  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.134  -6.163  -6.298  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.004  -5.895  -4.068  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.241  -5.365  -2.427  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.131  -4.818  -1.041  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.017  -3.556  -1.119  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.406  -3.981  -1.678  0.00  0.00           C+0
HETATM   37  H   UNK     0      -0.492  11.197   1.034  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.913  10.127   0.919  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.685  11.115   2.368  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.001   7.977   0.736  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.832   7.225   3.112  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.210   5.398   3.842  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.827   5.862   2.239  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.074   4.235   2.825  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.391   3.266   1.566  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.119   2.296   3.117  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.260   0.907   1.785  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.518  -1.030   4.838  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.985  -0.347   4.075  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.705   0.688   4.724  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.377  -4.430   1.429  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.597  -4.418   1.682  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.353  -2.461   0.139  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.528  -1.135   1.393  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.573  -2.348   0.136  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.126  -2.806   1.762  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.491   0.057  -0.133  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.249   0.054  -0.358  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.393  -0.375  -2.489  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.916  -1.109  -2.046  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.747  -2.427  -1.588  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.519  -0.999  -4.357  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.432  -2.316  -5.083  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.890  -1.710  -3.490  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.825  -3.052  -5.459  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.831  -2.252  -4.256  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.678  -4.019  -4.293  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.873  -4.081  -2.954  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.254  -6.789  -6.466  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.148  -5.322  -6.997  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.029  -6.769  -6.464  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.939  -6.201  -2.293  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.628  -5.818  -2.917  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.793  -4.593  -0.494  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.639  -5.612  -0.479  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.983  -4.517  -0.915  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.354  -4.667  -2.521  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.001  -3.116  -1.986  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2   40                                                  
CONECT    5    6    4   41                                                  
CONECT    6    7    8    5                                                  
CONECT    7    6                                                            
CONECT    8    9   10    6                                                  
CONECT    9    8   42   43   44                                             
CONECT   10   11    8   45                                                  
CONECT   11   12   10   46                                                  
CONECT   12   11   13   47                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   48   49   50                                             
CONECT   15   20   16   13                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   51   52                                             
CONECT   19   20   18   53   35                                             
CONECT   20   19   15   21   22                                             
CONECT   21   20   54   55   56                                             
CONECT   22   23   20   57   58                                             
CONECT   23   24   22   59   60                                             
CONECT   24   61   25   35   23                                             
CONECT   25   27   28   24   26                                             
CONECT   26   25   62   63   64                                             
CONECT   27   25   65   66   67                                             
CONECT   28   33   25   29   68                                             
CONECT   29   30   28                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   69   70   71                                             
CONECT   32   30                                                            
CONECT   33   28   34   72   73                                             
CONECT   34   33   35   74   75                                             
CONECT   35   34   24   19   36                                             
CONECT   36   35   76   77   78                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
   -1.1624   10.5417    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    9.4520    2.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    9.6711    3.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    8.1011    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    7.0873    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891    5.7398    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    5.5207    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    4.6672    2.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    5.0571    2.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    3.4127    2.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    2.2010    2.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.9828    2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -0.2808    2.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999   -0.2428    4.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -1.4228    2.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.7726    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -3.0205    3.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810   -3.8072    1.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -2.9000    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4787   -1.6973    0.7234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0081   -2.0201    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.5930   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.1071   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570   -2.5123   -2.0113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0821   -2.9740   -3.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0340   -1.9388   -4.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9846   -0.3466    4.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.6884    4.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3772   -4.4300    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -4.4185    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -2.4606    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -1.1346    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -2.3475    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -2.8057    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.0567   -0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    0.0543   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -0.3752   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -1.1089   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -2.4268   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -0.9987   -4.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -2.3155   -5.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -1.7103   -3.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -3.0521   -5.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8307   -2.2518   -4.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -4.0190   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731   -4.0807   -2.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -6.7889   -6.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -5.3225   -6.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -6.7687   -6.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -6.2010   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -5.8181   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -4.5932   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388   -5.6118   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -4.5174   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -4.6668   -2.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013   -3.1159   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  6
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M  END

View in JSmol

Synonyms

Value	Source
(3E,3AS,5ar,7S,9ar,9BS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetic acid	Generator

Chemical Formula

C₃₁H₄₂O₅

Average Mass

494.6720 Da

Monoisotopic Mass

494.30322 Da

IUPAC Name

(3E,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-7-yl acetate

Traditional Name

(3E,3aS,5aR,7S,9aR,9bS)-3a,6,6,9a-tetramethyl-3-[(3E,5E,8E)-6-methyl-7,10-dioxoundeca-3,5,8-trien-2-ylidene]-2-oxo-octahydrocyclopenta[a]naphthalen-7-yl acetate

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(=C1\C(=O)C([H])([H])[C@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])\C([H])([H])[H])/C(/[H])=C(/C(=O)C(\[H])=C(/[H])C(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H42O5/c1-19(23(34)13-12-21(3)32)10-9-11-20(2)28-24(35)18-26-30(7)17-15-27(36-22(4)33)29(5,6)25(30)14-16-31(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,13-12+,19-10+,28-20-/t25-,26-,27-,30-,31-/m0/s1

InChI Key

CDPPOXOHMOXLAH-INRSCHNNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Geodia japonica	LOTUS Database	35616633
Jaspis sp.	JEOL database	Tang, S., et al, Chem. Pharm. Bull. 54, 4 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Ketone
Cyclic ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	5.58	ALOGPS
logP	5.85	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	19.35	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.32 m³·mol⁻¹	ChemAxon
Polarizability	58.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9838000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11663265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang, S., et al. (2006). Tang, S., et al, Chem. Pharm. Bull. 54, 4 (2006). Chem. Pharm. Bull..

Showing NP-Card for jaspolide E (NP0029484)

MOL for NP0029484 (jaspolide E)

3D MOL for NP0029484 (jaspolide E)

3D SDF for NP0029484 (jaspolide E)

3D-SDF for NP0029484 (jaspolide E)

PDB for NP0029484 (jaspolide E)

3D PDB for NP0029484 (jaspolide E)

SMILES for NP0029484 (jaspolide E)

INCHI for NP0029484 (jaspolide E)

Structure for NP0029484 (jaspolide E)

3D Structure for NP0029484 (jaspolide E)