NP-MRD: Showing NP-Card for (+)-Leandreanin C (NP0079979)

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Record Information

Version

2.0

Created at

2022-04-29 01:02:18 UTC

Updated at

2022-04-29 01:02:18 UTC

NP-MRD ID

NP0079979

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Leandreanin C

Description

Methyl 2-[(1R,2S,6R,7S,9S,10R,12R,14R,15R,16S,17R,18R,19S,20R)-9,18,19,20-tetrakis(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]Docosan-16-yl]acetate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (+)-Leandreanin C is found in Neobeguea leandreana. Based on a literature review very few articles have been published on methyl 2-[(1R,2S,6R,7S,9S,10R,12R,14R,15R,16S,17R,18R,19S,20R)-9,18,19,20-tetrakis(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]Docosan-16-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203022D          

 53 60  0  0  1  0            999 V2000
    1.2291   -0.1211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0531   -0.2804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1118   -0.0904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6606    0.6531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2835    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5445   -0.7928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6740   -0.8411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9075   -0.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    0.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1220    0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -0.9106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3495   -1.6694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5109   -1.9162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9742   -0.9628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1541   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -3.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -1.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6776   -2.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -3.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -2.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -2.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -0.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -0.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1267    0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763    1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 16 21  1  6  0  0  0
 18 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 14 35  1  0  0  0  0
  3 35  1  6  0  0  0
 14 36  1  1  0  0  0
 11 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  2  0  0  0  0
 10 47  1  1  0  0  0
  2 48  1  6  0  0  0
  1 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

 97104  0  0  0  0  0  0  0  0999 V2000
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   -3.3646    2.2813    1.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7621    1.4940   -0.3856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8459    0.4865   -0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2383    0.8350   -0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    0.1745   -2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.1980   -1.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2736   -0.4321   -2.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.2673   -2.6090 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8965   -0.4769   -3.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -1.1648   -1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.5011   -0.4511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2724   -0.6424    0.4904 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8872   -2.0193    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774   -2.1244    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454   -3.2413    1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -1.0233    0.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    0.0939    0.0886 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9906    0.0534   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281   -1.0554   -2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924   -0.6467   -3.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    0.6408   -3.3227 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    1.1179   -2.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840    0.4251    0.5096 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4514    0.8428    1.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    1.7350   -0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5239    3.9640    1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6666    1.1527   -1.2638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6314    2.0972   -2.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1274   -1.7231    2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -1.1561    3.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -2.9096    2.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.2755   -0.8032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5666   -2.3750   -1.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -3.6619   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -4.6574   -2.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -3.8819   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -0.8114    0.0021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4342   -1.6983    0.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -2.1010    1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   -3.0592    1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -1.5507    2.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3200    3.5532   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5795    1.8573   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6458    1.0784   -2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5972   -1.3268   -3.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -0.7237    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -2.3108   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -2.8154    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    0.9760    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285   -2.0794   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -1.2851   -4.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203    2.1698   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284    1.9175    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    0.3904    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095    0.4730    2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9897    1.7659   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1949    3.5939    4.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    2.0738    4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865    2.0510    3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4830    2.7230   -2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -2.4085    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4286   -0.9665    4.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -0.2300    4.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0949   -0.5028    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428   -3.3678    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389   -2.6382    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -3.9721    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  6
 12 14  1  0
 15 14  1  6
 15 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  6
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 26  2  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
 21 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  6
 37  6  1  0
 49  7  1  0
 27 16  1  0
 44 10  1  0
 23 22  1  0
 37 10  1  0
 36 12  1  0
 35 15  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  1
  8 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 13 65  1  0
 13 66  1  0
 13 67  1  0
 39 87  1  1
 42 88  1  0
 42 89  1  0
 42 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
 49 94  1  1
 52 95  1  0
 52 96  1  0
 52 97  1  0
 16 68  1  1
 17 69  1  0
 17 70  1  0
 21 71  1  1
 26 74  1  0
 24 73  1  0
 23 72  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 30 80  1  6
 33 81  1  0
 33 82  1  0
 33 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
M  END


  Mrv1652304292203022D          

 53 60  0  0  1  0            999 V2000
    1.2291   -0.1211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0531   -0.2804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1118   -0.0904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6606    0.6531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2835    1.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5544    2.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5445   -0.7928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6740   -0.8411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9075   -0.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    0.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1220    0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -0.9106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3495   -1.6694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5109   -1.9162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9742   -0.9628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1541   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0727   -3.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -1.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6776   -2.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -3.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -2.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -3.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925   -0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896   -1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -2.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -0.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -0.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1267    0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436    2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763    1.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 16 21  1  6  0  0  0
 18 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 14 35  1  0  0  0  0
  3 35  1  6  0  0  0
 14 36  1  1  0  0  0
 11 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 10 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  2  0  0  0  0
 10 47  1  1  0  0  0
  2 48  1  6  0  0  0
  1 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0079979

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@]5(C)O[C@@]6([C@@H](OC(C)=O)[C@@]3(OC(C)=O)[C@@H]2OC(C)=O)[C@H]2CC(=O)O[C@@H](C3=COC=C3)[C@@]2(C)C[C@H](OC(C)=O)[C@]6(O5)[C@]14C

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O16/c1-17(38)46-24-14-30(5)23(13-26(43)49-27(30)21-10-11-45-15-21)35-29(48-19(3)40)36(50-20(4)41)28(47-18(2)39)31(6)16-34(36)32(7,22(31)12-25(42)44-9)37(24,35)53-33(8,51-34)52-35/h10-11,15,22-24,27-29H,12-14,16H2,1-9H3/t22-,23-,24-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36-,37-/m0/s1

> <INCHI_KEY>
FAYXJSPMQBOMDI-FRSQSWSXSA-N

> <FORMULA>
C37H44O16

> <MOLECULAR_WEIGHT>
744.743

> <EXACT_MASS>
744.262935337

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.63425067180884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S,6R,7S,9S,10R,12R,14R,15R,16S,17R,18R,19S,20R)-9,18,19,20-tetrakis(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1^{14,17}.0^{1,10}.0^{2,7}.0^{10,15}.0^{14,19}]docosan-16-yl]acetate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.6613252319999987

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8623427826746606

> <JCHEM_POLAR_SURFACE_AREA>
198.62999999999997

> <JCHEM_REFRACTIVITY>
169.50510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S,6R,7S,9S,10R,12R,14R,15R,16S,17R,18R,19S,20R)-9,18,19,20-tetrakis(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1^{14,17}.0^{1,10}.0^{2,7}.0^{10,15}.0^{14,19}]docosan-16-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       2.294  -0.226   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.832  -0.523   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.809  -0.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.833   1.219   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.129   2.589   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.963   3.883   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.260   5.253   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.502   3.808   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.409   1.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.191  -0.112   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.483  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.858  -1.570   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.294  -0.056   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.642   0.583   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.961   0.402   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.740  -1.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.386  -3.116   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.820  -3.577   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.819  -1.797   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.288  -1.965   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.189  -2.797   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.241  -5.004   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.715  -5.215   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.136  -6.642   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.230  -4.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.043  -2.993   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.865  -4.295   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.147  -5.658   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.969  -6.961   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.608  -5.718   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.662  -4.631   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.488  -5.628   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.764  -7.143   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.949  -5.583   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.586  -1.460   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.843   2.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.314  -2.777   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.852  -2.705   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.683  -4.002   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      11.560  -1.338   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.729  -0.041   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.436   1.327   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.746   2.703   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.841   3.786   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.209   3.078   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.959   1.559   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.929   1.239   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.843   1.017   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.499   1.093   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.041   1.063   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.785  -0.285   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.836   2.381   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.376   2.352   0.000  0.00  0.00           C+0
CONECT    1    2   19   49                                                  
CONECT    2    1    3   16   48                                             
CONECT    3    2    4   12   35                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   41   47                                             
CONECT   11   10   12   37                                                  
CONECT   12   11    3   13   26                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   35   36                                             
CONECT   15   14   16                                                       
CONECT   16   15    2   17   21                                             
CONECT   17   16   18   26   31                                             
CONECT   18   17   19   22                                                  
CONECT   19   18    1   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   16                                                       
CONECT   22   18   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   17   12   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   17   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   14    3                                                       
CONECT   36   14                                                            
CONECT   37   11   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   10   42                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42                                                       
CONECT   47   10                                                            
CONECT   48    2                                                            
CONECT   49    1   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  120    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(1R,2S,6R,7S,9S,10R,12R,14R,15R,16S,17R,18R,19S,20R)-9,18,19,20-tetrakis(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docosan-16-yl]acetic acid	Generator

Chemical Formula

C₃₇H₄₄O₁₆

Average Mass

744.7430 Da

Monoisotopic Mass

744.26294 Da

IUPAC Name

methyl 2-[(1R,2S,6R,7S,9S,10R,12R,14R,15R,16S,17R,18R,19S,20R)-9,18,19,20-tetrakis(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1^{14,17}.0^{1,10}.0^{2,7}.0^{10,15}.0^{14,19}]docosan-16-yl]acetate

Traditional Name

methyl [(1R,2S,6R,7S,9S,10R,12R,14R,15R,16S,17R,18R,19S,20R)-9,18,19,20-tetrakis(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1^{14,17}.0^{1,10}.0^{2,7}.0^{10,15}.0^{14,19}]docosan-16-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@@]2(C)C[C@]34O[C@]5(C)O[C@@]6([C@@H](OC(C)=O)[C@@]3(OC(C)=O)[C@@H]2OC(C)=O)[C@H]2CC(=O)O[C@@H](C3=COC=C3)[C@@]2(C)C[C@H](OC(C)=O)[C@]6(O5)[C@]14C

InChI Identifier

InChI=1S/C37H44O16/c1-17(38)46-24-14-30(5)23(13-26(43)49-27(30)21-10-11-45-15-21)35-29(48-19(3)40)36(50-20(4)41)28(47-18(2)39)31(6)16-34(36)32(7,22(31)12-25(42)44-9)37(24,35)53-33(8,51-34)52-35/h10-11,15,22-24,27-29H,12-14,16H2,1-9H3/t22-,23-,24-,27-,28+,29+,30-,31+,32+,33+,34+,35+,36-,37-/m0/s1

InChI Key

FAYXJSPMQBOMDI-FRSQSWSXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Neobeguea leandreana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Mexicanolide
Limonoid skeleton
Prostaglandin skeleton
Eicosanoid
Hexacarboxylic acid or derivatives
Naphthopyran
Naphthalene
Ortho ester
Delta_valerolactone
Dioxepane
Delta valerolactone
Carboxylic acid orthoester
1,3-dioxepane
Fatty acyl
Pyran
Oxane
Meta-dioxane
Heteroaromatic compound
Methyl ester
Furan
Meta-dioxolane
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
logP	2.62	ALOGPS
logP	1.66	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	198.63 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	169.51 m³·mol⁻¹	ChemAxon
Polarizability	72.63 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163067819

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Leandreanin C (NP0079979)

MOL for NP0079979 ((+)-Leandreanin C)

3D MOL for NP0079979 ((+)-Leandreanin C)

3D SDF for NP0079979 ((+)-Leandreanin C)

3D-SDF for NP0079979 ((+)-Leandreanin C)

PDB for NP0079979 ((+)-Leandreanin C)

3D PDB for NP0079979 ((+)-Leandreanin C)

SMILES for NP0079979 ((+)-Leandreanin C)

INCHI for NP0079979 ((+)-Leandreanin C)

Structure for NP0079979 ((+)-Leandreanin C)

3D Structure for NP0079979 ((+)-Leandreanin C)