NP-MRD: Showing NP-Card for Terpendole C (NP0022536)

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Record Information

Version

2.0

Created at

2021-01-06 07:42:34 UTC

Updated at

2021-07-15 17:39:19 UTC

NP-MRD ID

NP0022536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terpendole C

Provided By

NPAtlas

Description

Terpendole C is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Terpendole C is found in Albophoma yamanashiensis, Albophoma yamanashiensis FO-2546, Chaunopycnis alba, Neotyphodium lolii, Epicholoe festucae, Neotyphodium coenophialum e822, Neotyphodium coenophialum Tf28, Neotyphodium festucae Frc7, Neotyphodium funkii e4096, Neotyphodium lolii AR1, Neotyphodium lolii Lp14, Neotyphodium lolii Lp19, Neotyphodium siegelii e915, Neotyphodium tembladerae e1169 and Neotyphodium tembladerae e4055. Terpendole C was first documented in 1995 (PMID: 7868384). Based on a literature review very few articles have been published on Terpendole C (PMID: 17390588) (PMID: 30011204).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108083D          

 79 86  0  0  0  0            999 V2000
   -6.7018    2.1772   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    0.8695   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3515    0.1283   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -1.1813   -0.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9850   -1.8071   -0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.5258   -0.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0842   -0.3954    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8816   -0.1412    1.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    0.6374    0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0680    1.3290    1.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1839    1.5825    0.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6571    0.3090   -0.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8553   -0.8240    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1864   -0.0459   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2864   -1.2303   -2.4857 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5550    1.0300   -1.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.1957   -0.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7333   -0.1252   -1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8415   -2.1703    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3098   -1.0733    1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912    2.3639   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809    3.0228   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5775   -0.4574    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -0.8798   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2050   -1.4710   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3106   -0.6727   -3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 33 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
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 27 15  1  0  0  0  0
 25 17  2  0  0  0  0
 24 19  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
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M  END

     RDKit          3D

 79 86  0  0  0  0  0  0  0  0999 V2000
   -6.7018    2.1772   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    0.8695   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6571    0.3090   -0.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6980    0.2487   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3077   -1.6839   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.6727   -3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.3052   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -2.2256   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -1.3157   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.6894   -2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.1697   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -2.2353    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -3.0299    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -2.2392    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506   -0.0053    3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448    1.1839    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.1111    3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  6
 33 34  1  0
  8 35  1  0
 35 36  1  1
 35 37  1  0
 35 38  1  0
 38  5  1  0
 34  7  1  0
 32 10  1  0
 30 13  1  0
 34 32  1  0
 27 15  1  0
 25 17  2  0
 24 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  6
  7 47  1  1
  8 48  1  6
 10 49  1  6
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 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
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 18 60  1  0
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 27 67  1  1
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 31 72  1  0
 34 73  1  6
 36 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
M  END


  Mrv1652307042108083D          

 79 86  0  0  0  0            999 V2000
   -6.7018    2.1772   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    0.8695   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3578    0.3906    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515    0.1283   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -1.1813   -0.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9850   -1.8071   -0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.5258   -0.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0842   -0.3954    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8816   -0.1412    1.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    0.6374    0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0680    1.3290    1.4335 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1839    1.5825    0.6228 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6571    0.3090   -0.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8553   -0.8240    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.4654   -0.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9720    1.5705   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    0.5714    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    1.0328    1.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    0.7365    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447    0.9635    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583    0.5538    2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392   -0.1197    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016   -0.3571    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.0627    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -0.0459   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -0.5765   -1.8706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2440   -0.8539   -1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2864   -1.2303   -2.4857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9031   -1.2737   -1.8439 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6016   -0.0571   -1.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5550    1.0300   -1.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.1957   -0.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7333   -0.1252   -1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -1.2752   -0.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1890   -0.8399    1.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8415   -2.1703    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    0.1331    2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.0733    1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912    2.3639   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809    3.0228   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    2.2265   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5162   -0.7127    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366    0.8973    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113    0.6580    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    0.5153   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783   -1.8261   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -2.4225    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6742   -1.8199    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    1.9745   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.4453   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    1.2073   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    1.5342    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    1.4893    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    0.7282    2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775   -0.4574    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -0.8798   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    0.2487   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -1.4710   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.6839   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.6727   -3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.3052   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -2.2256   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -1.3157   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.6894   -2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.1697   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -2.2353    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -3.0299    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -2.2392    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506   -0.0053    3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448    1.1839    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.1111    3.8720 H   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
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38  5  1  0  0  0  0
 34  7  1  0  0  0  0
 32 10  1  0  0  0  0
 30 13  1  0  0  0  0
 34 32  1  0  0  0  0
 27 15  1  0  0  0  0
 25 17  2  0  0  0  0
 24 19  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  6  0  0  0
  7 47  1  1  0  0  0
  8 48  1  6  0  0  0
 10 49  1  6  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  1  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 31 72  1  0  0  0  0
 34 73  1  6  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=C(N([H])C5=C([H])C([H])=C([H])C([H])=C45)[C@]3(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]3([H])[C@@]([H])(O[C@@]([H])(OC3(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[C@@]213

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
WUOATFFODCBZBE-SCGIUCFSSA-N

> <FORMULA>
C32H41NO5

> <MOLECULAR_WEIGHT>
519.682

> <EXACT_MASS>
519.298473424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.782202247420834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
5.4546539119999995

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.86510920685473

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.165734131007362

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6010672407860413

> <JCHEM_POLAR_SURFACE_AREA>
76.24000000000001

> <JCHEM_REFRACTIVITY>
143.59390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 86  0  0  0  0  0  0  0  0999 V2000
   -6.7018    2.1772   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    0.8695   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3578    0.3906    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515    0.1283   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -1.1813   -0.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9850   -1.8071   -0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.5258   -0.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0842   -0.3954    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8816   -0.1412    1.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    0.6374    0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0680    1.3290    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    1.5825    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    0.3090   -0.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8553   -0.8240    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.4654   -0.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9720    1.5705   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    0.5714    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    1.0328    1.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    0.7365    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447    0.9635    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583    0.5538    2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392   -0.1197    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016   -0.3571    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.0627    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -0.0459   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -0.5765   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -0.8539   -1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2864   -1.2303   -2.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.2737   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.0571   -1.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5550    1.0300   -1.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.1957   -0.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7333   -0.1252   -1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -1.2752   -0.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1890   -0.8399    1.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8415   -2.1703    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    0.1331    2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.0733    1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912    2.3639   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809    3.0228   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    2.2265   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5162   -0.7127    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366    0.8973    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113    0.6580    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    0.5153   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783   -1.8261   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -2.4225    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    0.5453    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    1.4164    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    0.8275    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    2.3642    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    2.1023    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    2.2653   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -0.8344    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.7628    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.8199    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    1.9745   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.4453   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    1.2073   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    1.5342    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    1.4893    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    0.7282    2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775   -0.4574    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -0.8798   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    0.2487   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -1.4710   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.6839   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.6727   -3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.3052   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -2.2256   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -1.3157   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.6894   -2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.1697   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -2.2353    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -3.0299    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -2.2392    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506   -0.0053    3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448    1.1839    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.1111    3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  6
 33 34  1  0
  8 35  1  0
 35 36  1  1
 35 37  1  0
 35 38  1  0
 38  5  1  0
 34  7  1  0
 32 10  1  0
 30 13  1  0
 34 32  1  0
 27 15  1  0
 25 17  2  0
 24 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  6
  7 47  1  1
  8 48  1  6
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 18 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  1
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 31 72  1  0
 34 73  1  6
 36 74  1  0
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.702   2.177  -1.247  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.404   0.870  -0.616  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.358   0.391   0.444  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.351   0.128  -0.947  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.119  -1.181  -0.263  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.985  -1.807  -0.668  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.836  -1.526  -0.005  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.084  -0.395   0.956  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.882  -0.141   1.606  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.137   0.637   0.682  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.068   1.329   1.434  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.184   1.583   0.623  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.657   0.309  -0.022  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.855  -0.824   0.967  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.955   0.465  -0.750  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.972   1.571  -1.765  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.145   0.571   0.131  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.603   1.033   1.307  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.894   0.737   1.401  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.845   0.964   2.367  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.158   0.554   2.243  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.539  -0.120   1.089  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.602  -0.357   0.109  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.296   0.063   0.257  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.186  -0.046  -0.555  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.664  -0.577  -1.871  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.244  -0.854  -1.436  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.286  -1.230  -2.486  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.903  -1.274  -1.844  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.602  -0.057  -1.037  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.555   1.030  -1.944  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.764  -0.196  -0.457  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.733  -0.125  -1.609  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.636  -1.275  -0.867  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.189  -0.840   1.840  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.841  -2.170   2.525  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.492   0.133   2.958  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.310  -1.073   1.095  0.00  0.00           O+0
HETATM   39  H   UNK     0      -7.791   2.364  -1.283  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.181   3.023  -0.722  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.340   2.227  -2.299  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.516  -0.713   0.331  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.337   0.897   0.344  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.911   0.658   1.418  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.693   0.515  -1.716  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.978  -1.826  -0.628  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.584  -2.422   0.634  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.375   0.545   0.465  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.886   1.416   0.345  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.125   0.828   2.405  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.411   2.364   1.747  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.910   2.102   1.235  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.859   2.265  -0.192  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.934  -0.834   1.298  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.258  -0.763   1.869  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.674  -1.820   0.514  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.021   1.974  -1.787  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.360   2.445  -1.524  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.805   1.207  -2.813  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.056   1.534   2.028  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.597   1.489   3.295  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.912   0.728   2.998  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.578  -0.457   0.963  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.915  -0.880  -0.777  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.698   0.249  -2.594  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.205  -1.471  -2.190  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.308  -1.684  -0.697  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.311  -0.673  -3.420  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.501  -2.305  -2.763  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.778  -2.226  -1.272  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.173  -1.316  -2.677  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.166   0.689  -2.785  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.250  -2.170  -1.391  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.764  -2.235   2.748  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.197  -3.030   1.898  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.407  -2.239   3.478  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.551  -0.005   3.281  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.345   1.184   2.665  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.876  -0.111   3.872  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   42   43   44                                             
CONECT    4    2    5   45                                                  
CONECT    5    4    6   38   46                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   34   47                                             
CONECT    8    7    9   35   48                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   32   49                                             
CONECT   11   10   12   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   12   14   15   30                                             
CONECT   14   13   54   55   56                                             
CONECT   15   13   16   17   27                                             
CONECT   16   15   57   58   59                                             
CONECT   17   15   18   25                                                  
CONECT   18   17   19   60                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   61                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24   64                                                  
CONECT   24   23   25   19                                                  
CONECT   25   24   26   17                                                  
CONECT   26   25   27   65   66                                             
CONECT   27   26   28   15   67                                             
CONECT   28   27   29   68   69                                             
CONECT   29   28   30   70   71                                             
CONECT   30   29   31   32   13                                             
CONECT   31   30   72                                                       
CONECT   32   30   33   10   34                                             
CONECT   33   32   34                                                       
CONECT   34   33    7   32   73                                             
CONECT   35    8   36   37   38                                             
CONECT   36   35   74   75   76                                             
CONECT   37   35   77   78   79                                             
CONECT   38   35    5                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   34                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  172    0
END

RDKit          3D

79 86  0  0  0  0  0  0  0  0999 V2000
   -6.7018    2.1772   -1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4041    0.8695   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3578    0.3906    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3515    0.1283   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190   -1.1813   -0.2630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9850   -1.8071   -0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.5258   -0.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0842   -0.3954    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8816   -0.1412    1.6064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    0.6374    0.6816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0680    1.3290    1.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    1.5825    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    0.3090   -0.0216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8553   -0.8240    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.4654   -0.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9720    1.5705   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449    0.5714    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    1.0328    1.3074 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    0.7365    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8447    0.9635    2.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1583    0.5538    2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392   -0.1197    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016   -0.3571    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2956    0.0627    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -0.0459   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638   -0.5765   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -0.8539   -1.4362 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2864   -1.2303   -2.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -1.2737   -1.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016   -0.0571   -1.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5550    1.0300   -1.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.1957   -0.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7333   -0.1252   -1.6087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358   -1.2752   -0.8667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1890   -0.8399    1.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8415   -2.1703    2.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    0.1331    2.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3098   -1.0733    1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7912    2.3639   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809    3.0228   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    2.2265   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5162   -0.7127    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3366    0.8973    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113    0.6580    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    0.5153   -1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783   -1.8261   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841   -2.4225    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3753    0.5453    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860    1.4164    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    0.8275    2.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    2.3642    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099    2.1023    1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    2.2653   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339   -0.8344    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.7628    1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -1.8199    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    1.9745   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.4453   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    1.2073   -2.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    1.5342    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    1.4893    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    0.7282    2.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775   -0.4574    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -0.8798   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    0.2487   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -1.4710   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077   -1.6839   -0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -0.6727   -3.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.3052   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -2.2256   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733   -1.3157   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    0.6894   -2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.1697   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -2.2353    2.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973   -3.0299    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -2.2392    3.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506   -0.0053    3.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448    1.1839    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.1111    3.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  8 35  1  0
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 34 32  1  0
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 24 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
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  4 45  1  0
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  8 48  1  6
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 37 78  1  0
 37 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Terpendole m	MeSH

Chemical Formula

C₃₂H₄₁NO₅

Average Mass

519.6820 Da

Monoisotopic Mass

519.29847 Da

IUPAC Name

(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@H](CC6=C5NC5=CC=CC=C65)CC[C@@]34O)O[C@@H]2C(C)(C)O1

InChI Identifier

InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1

InChI Key

WUOATFFODCBZBE-SCGIUCFSSA-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
Albophoma yamanashiensis	NPAtlas	7868384
Albophoma yamanashiensis FO-2546	-	KNApSAcK
Chaunopycnis alba	-	KNApSAcK
Epichloe festucae	-	KNApSAcK
Epicholoe festucae	-	KNApSAcK
Neotyphodium coenophialum e822	-	KNApSAcK
Neotyphodium coenophialum Tf28	-	KNApSAcK
Neotyphodium festucae Frc7	-	KNApSAcK
Neotyphodium funkii e4096	-	KNApSAcK
Neotyphodium lolii AR1	-	KNApSAcK
Neotyphodium lolii Lp14	-	KNApSAcK
Neotyphodium lolii Lp19	-	KNApSAcK
Neotyphodium siegelii e915	-	KNApSAcK
Neotyphodium tembladerae e1169	-	KNApSAcK
Neotyphodium tembladerae e4055	-	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Epichloe festucae Fg1	KNApSAcK Database	22123792
Epichloe festucae Fl1	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.86	ALOGPS
logP	5.45	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.24 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	143.59 m³·mol⁻¹	ChemAxon
Polarizability	59.78 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	No	ChemAxon

External Links

NPAtlas ID

NPA008008

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016436

Chemspider ID

8544834

KEGG Compound ID

C20546

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10369388

PDB ID

Not Available

ChEBI ID

144410

Good Scents ID

Not Available

References

General References

Huang XH, Tomoda H, Nishida H, Masuma R, Omura S: Terpendoles, novel ACAT inhibitors produced by Albophoma yamanashiensis. I. Production, isolation and biological properties. J Antibiot (Tokyo). 1995 Jan;48(1):1-4. doi: 10.7164/antibiotics.48.1. [PubMed:7868384 ]
Ohshiro T, Rudel LL, Omura S, Tomoda H: Selectivity of microbial acyl-CoA: cholesterol acyltransferase inhibitors toward isozymes. J Antibiot (Tokyo). 2007 Jan;60(1):43-51. doi: 10.1038/ja.2007.6. [PubMed:17390588 ]
Gardner DR, Welch KD, Lee ST, Cook D, Riet-Correa F: Tremorgenic Indole Diterpenes from Ipomoea asarifolia and Ipomoea muelleri and the Identification of 6,7-Dehydro-11-hydroxy-12,13-epoxyterpendole A. J Nat Prod. 2018 Jul 27;81(7):1682-1686. doi: 10.1021/acs.jnatprod.8b00257. Epub 2018 Jul 16. [PubMed:30011204 ]

Showing NP-Card for Terpendole C (NP0022536)

MOL for NP0022536 (Terpendole C)

3D MOL for NP0022536 (Terpendole C)

3D SDF for NP0022536 (Terpendole C)

3D-SDF for NP0022536 (Terpendole C)

PDB for NP0022536 (Terpendole C)

3D PDB for NP0022536 (Terpendole C)

SMILES for NP0022536 (Terpendole C)

INCHI for NP0022536 (Terpendole C)

Structure for NP0022536 (Terpendole C)

3D Structure for NP0022536 (Terpendole C)