NP-MRD: Showing NP-Card for (3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate (NP0207620)

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Record Information

Version

2.0

Created at

2022-09-05 04:18:06 UTC

Updated at

2022-09-05 04:18:06 UTC

NP-MRD ID

NP0207620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate

Description

(7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. Based on a literature review very few articles have been published on (7S*,16S*,18S*,19R*)-7,18-dihydroxy-19-O-(4-methyl-6(E),8(E)-hexadecadienoyl)-16,18-dimethyl-10-phenyl-[11]-cytochalasa-6(12),13(E)-diene-1,21-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206182D          

 52 55  0  0  1  0            999 V2000
  -12.1083    9.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2565    9.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8978   10.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4416   10.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0750   10.0758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5696   10.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8500   11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2294   12.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4061   12.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7966   13.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0103   13.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336   12.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431   11.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7933   10.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9072    9.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640    9.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6110    9.3936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7144    9.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6665    8.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   10.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007    9.7361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7037   10.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402    9.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680    8.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   10.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388    9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   10.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   10.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5124    8.9187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7277    9.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221    8.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375    8.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3963    7.4080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9489    6.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2190    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    8.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5058    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9698    8.6507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7925    8.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2260    7.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  6  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 50 49  1  6  0  0  0
 17 50  1  0  0  0  0
 50 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
   -7.8823   -0.8435   -2.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420   -0.5674   -1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729   -1.1172   -1.8830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5444   -2.3710   -2.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7863   -1.3892   -0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5894   -2.3535    0.2843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9177   -3.7025    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385   -4.7036    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864   -4.8589    2.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -5.7767    3.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609   -6.5496    2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -6.4154    1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6572   -5.4899    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -1.7589    1.5783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   -0.5873    1.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    0.0971    2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462   -0.1466    0.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2215    0.2856    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    0.1142   -0.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    0.8839    1.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    2.0711    0.9714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0475    2.0395   -0.3073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    2.0573   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    2.1062    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    2.0231   -1.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    2.0832   -2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283    1.0459   -1.6356 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1532   -0.2284   -2.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0954   -0.6519    1.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2551    0.2411    1.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2745    0.6418    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3001   -0.3817   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4086   -1.3386   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6350   -2.2779    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8184   -3.2309   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    3.4040    1.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1989    4.2768    2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208    3.1954    2.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    4.2486    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    3.7520   -0.9080 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2058    4.6158   -2.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665    3.8747   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5228    3.3009    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7881    2.0348    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9482    0.3190   -0.4515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8495    1.3755   -0.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8656   -0.4402   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0572    1.1848    2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    2.0263    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6451    3.1182   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0231   -3.7697    0.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6516   -2.5706   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4854   -3.9048   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    5.1493    2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    3.7132    2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    4.6733    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3747    3.9874    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841    5.1837    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    4.6279   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    2.7352   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    4.4056   -2.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    5.6837   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    4.2574   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    4.9551   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    3.3813   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441    4.0078    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146    1.6843    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420    1.2711   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2054   -0.1841    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4551    1.4790    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  2  0
 32 31  1  0
 31 30  2  0
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 29 27  1  0
 27 28  1  0
 27 26  1  0
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 25 23  1  0
 23 24  2  0
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 21 20  1  0
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 18 19  2  0
 17 18  1  1
 17  5  1  0
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  9 10  1  0
 10 11  2  0
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 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  2  3
  2 51  1  0
 51 52  1  0
 51 50  1  0
 50 49  1  0
 49 48  2  0
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 44 41  1  0
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 41 43  1  1
 41 21  1  0
 15 17  1  0
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 13  8  1  0
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 21 71  1  1
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  5 59  1  6
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 10 64  1  0
 11 65  1  0
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 13 67  1  0
 16 68  1  0
  3 55  1  6
  4 56  1  0
  4 57  1  0
  4 58  1  0
  1 53  1  0
  1 54  1  0
 51116  1  1
 52117  1  0
 50115  1  6
 49114  1  0
 48113  1  0
 47111  1  0
 47112  1  0
 45107  1  6
 46108  1  0
 46109  1  0
 46110  1  0
 44105  1  0
 44106  1  0
 42101  1  0
 42102  1  0
 42103  1  0
 43104  1  0
M  END


  Mrv1652309052206182D          

 52 55  0  0  1  0            999 V2000
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  -11.2565    9.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8978   10.0150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4416   10.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0750   10.0758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5696   10.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8500   11.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2294   12.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4061   12.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7966   13.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0103   13.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8336   12.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431   11.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7933   10.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9072    9.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1640    9.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6110    9.3936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7144    9.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6665    8.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1436   10.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4007    9.7361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7037   10.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8402    9.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680    8.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   10.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4388    9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   10.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   10.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    9.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467   10.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5124    8.9187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7277    9.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221    8.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375    8.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3963    7.4080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9489    6.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2190    7.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    8.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5058    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9698    8.6507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7925    8.5900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2260    7.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  6  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 50 49  1  6  0  0  0
 17 50  1  0  0  0  0
 50 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0207620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC\C=C\C=C\CC(C)CCC(=O)O[C@@H]1CC(=O)[C@@]23[C@@H]([C@@H](CC4=CC=CC=C4)N=C2O)[C@@H](C)C(=C)[C@H](O)[C@H]3\C=C\C[C@@H](C)C[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C45H65NO6/c1-7-8-9-10-11-12-13-14-15-17-21-31(2)26-27-40(48)52-39-29-38(47)45-36(25-20-22-32(3)30-44(39,6)51)42(49)34(5)33(4)41(45)37(46-43(45)50)28-35-23-18-16-19-24-35/h13-20,23-25,31-33,36-37,39,41-42,49,51H,5,7-12,21-22,26-30H2,1-4,6H3,(H,46,50)/b14-13+,17-15+,25-20+/t31?,32-,33+,36-,37-,39-,41-,42+,44-,45+/m1/s1

> <INCHI_KEY>
NFDUYCJMCKGNSR-QJEWFHDLSA-N

> <FORMULA>
C45H65NO6

> <MOLECULAR_WEIGHT>
716.016

> <EXACT_MASS>
715.481188817

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.056204675252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,6R,6aS,10R,12R,13R,15aR,15bS)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3H,4H,5H,6H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindol-13-yl (6E,8E)-4-methylhexadeca-6,8-dienoate

> <JCHEM_LOGP>
8.795157443326042

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.685112548961452

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.718211782499537

> <JCHEM_PKA_STRONGEST_BASIC>
5.375535510119895

> <JCHEM_POLAR_SURFACE_AREA>
116.42000000000002

> <JCHEM_REFRACTIVITY>
212.27770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,6R,6aS,10R,12R,13R,15aR,15bS)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3H,4H,6H,6aH,9H,10H,11H,13H,14H,15bH-cycloundeca[e]isoindol-13-yl (6E,8E)-4-methylhexadeca-6,8-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -22.602  17.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.012  17.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.343  18.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.358  19.928   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.807  18.808   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.863  20.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.387  21.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.228  22.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.558  24.120   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.420  25.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.953  24.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.623  23.187   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.761  22.150   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0     -16.414  19.504   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -16.627  18.107   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -15.240  17.212   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -17.941  17.535   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.267  17.732   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -16.177  16.233   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -15.201  18.844   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.815  18.174   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.514  19.149   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.902  18.266   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.954  16.727   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.497  19.015   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.286  17.931   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.959  18.759   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.959  20.299   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.623  17.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.290  18.758   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.956  17.988   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.622  18.758   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.289  17.988   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.045  18.758   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.379  17.988   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.712  18.758   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.046  17.988   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.380  18.758   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.714  17.988   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.047  18.758   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.023  16.648   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.558  17.648   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.548  15.966   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -13.137  15.215   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.806  13.828   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.971  12.446   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.342  13.715   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.208  14.988   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.744  14.875   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.610  16.148   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -20.146  16.035   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -20.955  14.649   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   17                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    6   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    5   18   50                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   21   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   17   51                                                  
CONECT   51   50    2   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₅NO₆

Average Mass

716.0160 Da

Monoisotopic Mass

715.48119 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C\C=C\CC(C)CCC(=O)O[C@@H]1CC(=O)[C@@]23[C@@H]([C@@H](CC4=CC=CC=C4)N=C2O)[C@@H](C)C(=C)[C@H](O)[C@H]3\C=C\C[C@@H](C)C[C@@]1(C)O

InChI Identifier

InChI=1S/C45H65NO6/c1-7-8-9-10-11-12-13-14-15-17-21-31(2)26-27-40(48)52-39-29-38(47)45-36(25-20-22-32(3)30-44(39,6)51)42(49)34(5)33(4)41(45)37(46-43(45)50)28-35-23-18-16-19-24-35/h13-20,23-25,31-33,36-37,39,41-42,49,51H,5,7-12,21-22,26-30H2,1-4,6H3,(H,46,50)/b14-13+,17-15+,25-20+/t31?,32-,33+,36-,37-,39-,41-,42+,44-,45+/m1/s1

InChI Key

NFDUYCJMCKGNSR-QJEWFHDLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Isoindole
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary alcohol
Pyrroline
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

78436467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583626

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate (NP0207620)

MOL for NP0207620 ((3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate)

3D MOL for NP0207620 ((3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate)

3D SDF for NP0207620 ((3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate)

3D-SDF for NP0207620 ((3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate)

PDB for NP0207620 ((3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate)

3D PDB for NP0207620 ((3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate)

SMILES for NP0207620 ((3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate)

INCHI for NP0207620 ((3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate)

Structure for NP0207620 ((3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate)

3D Structure for NP0207620 ((3r,3as,4r,6r,6as,10r,12r,13r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-15-oxo-3h,3ah,4h,6h,6ah,9h,10h,11h,13h,14h-cycloundeca[d]isoindol-13-yl (6e,8e)-4-methylhexadeca-6,8-dienoate)