NP-MRD: Showing NP-Card for Isariin C (NP0022090)

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Record Information

Version

2.0

Created at

2021-01-06 07:18:32 UTC

Updated at

2021-07-15 17:38:06 UTC

NP-MRD ID

NP0022090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isariin C

Provided By

NPAtlas

Description

Isariin C is also known as isarolide. Isariin C is found in Isaria felina and Isaria. Isariin C was first documented in 1981 (PMID: 7198112). Based on a literature review very few articles have been published on Isariin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108033D          

 89 89  0  0  0  0            999 V2000
    8.0565    0.1873    2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681    0.2755    1.0657 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3626    1.2590    0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4549    1.5447   -1.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0465    0.5338   -2.0701 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2988   -0.6642   -1.6573 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9967   -0.3536   -0.9375 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3495   -1.6650   -0.5812 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4508   -2.1347   -1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -1.9072   -2.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -2.8247   -1.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -2.4155   -0.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9207   -1.9582   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -1.0531   -1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -2.4033   -0.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -2.4653    0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9083   -3.8620    0.9485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7063   -3.9142    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -4.8854   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4365   -2.1421    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -3.0529    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -0.9238   -0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    0.4219    0.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7010    1.0352    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7301    2.3798    1.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3643    3.4918    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    2.6558    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    1.0728   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    1.1168   -2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    1.6299   -1.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.3219   -0.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4359    1.5006    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    3.0098   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    3.7856   -1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    2.8672   -0.4027 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4889    1.6506   -0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3701    1.8071    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.5363   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    2.5969   -2.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.3920   -1.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161    1.0771    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735   -0.6835    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0451    0.0401    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872   -0.7376    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    0.5806    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165    2.2523    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.9450   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505    2.4031   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    2.0750   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    1.0389   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    0.1651   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -1.2479   -2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -1.3825   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.1357    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -2.4320   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -1.5722    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -3.6888   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -1.6071    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -3.2844    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -2.7419   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.7705    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -4.1432    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -2.9151    2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763   -4.4762    2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -4.4908    2.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -5.3082    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125   -5.7699   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -4.4197   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6274   -0.9100   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7166    0.1882    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736    0.3260    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5346    0.9598   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094    2.4767    2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7147    3.2731   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804    3.9738   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995    4.3324    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4761    1.9689    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3281    3.7195    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7907    2.3646    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    1.5332   -2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108    3.1257    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    1.6909    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861    0.4267    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736    1.8915    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    3.7534   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    0.7397   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    2.5752    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    0.8653    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544    2.2368    0.7054 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
  3  4  1  0  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40  7  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
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  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  1  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
 11 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 15 60  1  0  0  0  0
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 19 68  1  0  0  0  0
 22 69  1  0  0  0  0
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 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  1  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
M  END

     RDKit          3D

 89 89  0  0  0  0  0  0  0  0999 V2000
    8.0565    0.1873    2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681    0.2755    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    1.2590    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    1.5447   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.5338   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -0.6642   -1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -0.3536   -0.9375 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3495   -1.6650   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508   -2.1347   -1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -1.9072   -2.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -2.8247   -1.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -2.4155   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.9582   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -1.0531   -1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -2.4033   -0.8994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -2.4653    0.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7063   -3.9142    2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956   -4.8854   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2988   -3.0529    0.3482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095   -0.9238   -0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    0.4219    0.0125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7010    1.0352    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7301    2.3798    1.1107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3643    3.4918    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    2.6558    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    1.0728   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    1.1168   -2.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    1.6299   -1.2051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.3219   -0.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3701    1.8071    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6132    2.5969   -2.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.3920   -1.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161    1.0771    2.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7735   -0.6835    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0451    0.0401    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872   -0.7376    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    0.5806    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6165    2.2523    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.9450   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9505    2.4031   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501    2.0750   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0073   -1.2479   -2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8882   -1.3825   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.1357    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -2.4320   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -1.5722    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -3.6888   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -1.6071    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545   -3.2844    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620   -2.7419   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600   -1.7705    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 37 87  1  0
 37 88  1  0
 37 89  1  0
M  END


  Mrv1652307042108033D          

 89 89  0  0  0  0            999 V2000
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 40  7  1  0  0  0  0
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 12 58  1  0  0  0  0
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 35 85  1  0  0  0  0
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 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H49N5O7/c1-8-9-10-11-12-20-14-22(34)29-15-23(35)33-24(17(4)5)27(38)32-21(13-16(2)3)26(37)30-18(6)25(36)31-19(7)28(39)40-20/h16-21,24H,8-15H2,1-7H3,(H,29,34)(H,30,37)(H,31,36)(H,32,38)(H,33,35)/t18-,19+,20+,21+,24+/m0/s1

> <INCHI_KEY>
YBUNWQZCPQUPOR-XFJGJFDASA-N

> <FORMULA>
C28H49N5O7

> <MOLECULAR_WEIGHT>
567.728

> <EXACT_MASS>
567.363198938

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.06552250907297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9R,12R,19R)-19-hexyl-3,6-dimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.4685083289999994

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.199254403407162

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.719939832081876

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3176014780750656

> <JCHEM_POLAR_SURFACE_AREA>
171.79999999999998

> <JCHEM_REFRACTIVITY>
147.5622

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9R,12R,19R)-19-hexyl-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 89  0  0  0  0  0  0  0  0999 V2000
    8.0565    0.1873    2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681    0.2755    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0465    0.5338   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -0.6642   -1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3495   -1.6650   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2907   -2.4155   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.9582   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6289   -4.4197   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       8.056   0.187   2.156  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.968   0.276   1.066  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.363   1.259   0.025  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.455   1.545  -1.086  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.046   0.534  -2.070  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.299  -0.664  -1.657  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.997  -0.354  -0.938  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.349  -1.665  -0.581  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.451  -2.135  -1.665  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.774  -1.907  -2.882  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.251  -2.825  -1.380  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.291  -2.416  -0.355  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.921  -1.958  -1.079  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.705  -1.053  -1.961  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.234  -2.403  -0.899  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.998  -2.465   0.324  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.908  -3.862   0.949  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.706  -3.914   2.217  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.496  -4.885  -0.003  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.436  -2.142   0.075  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.299  -3.053   0.348  0.00  0.00           O+0
HETATM   22  N   UNK     0      -4.910  -0.924  -0.434  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.475   0.422   0.013  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.701   1.035   0.547  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.730   2.380   1.111  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.364   3.492   0.183  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.201   2.656   1.509  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.822   1.073  -1.144  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.533   1.117  -2.215  0.00  0.00           O+0
HETATM   30  N   UNK     0      -2.550   1.630  -1.205  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.798   2.322  -0.185  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.436   1.501   1.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.612   3.010  -0.806  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.866   3.786  -1.782  0.00  0.00           O+0
HETATM   35  N   UNK     0       0.721   2.867  -0.403  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.489   1.651  -0.268  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.370   1.807   0.978  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.446   1.536  -1.411  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.613   2.597  -2.108  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.121   0.392  -1.728  0.00  0.00           O+0
HETATM   41  H   UNK     0       8.016   1.077   2.812  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.774  -0.684   2.781  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.045   0.040   1.713  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.887  -0.738   0.681  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.046   0.581   1.595  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.617   2.252   0.544  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.400   0.945  -0.328  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.950   2.403  -1.676  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.550   2.075  -0.631  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.555   1.039  -2.963  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.019   0.165  -2.562  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.007  -1.248  -2.621  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.888  -1.383  -1.118  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.268   0.136   0.027  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.147  -2.432  -0.484  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.771  -1.572   0.361  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.045  -3.689  -1.955  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.740  -1.607   0.258  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.155  -3.284   0.283  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.762  -2.742  -1.764  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.660  -1.771   1.108  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.883  -4.143   1.156  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.990  -2.915   2.603  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.676  -4.476   2.093  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.144  -4.491   2.980  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.462  -5.308   0.387  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.813  -5.770  -0.098  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.629  -4.420  -1.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.627  -0.910  -1.189  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.717   0.188   0.821  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.074   0.326   1.362  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.535   0.960  -0.213  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.209   2.477   2.104  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.715   3.273  -0.646  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.280   3.974  -0.278  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.899   4.332   0.776  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.476   1.969   2.327  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.328   3.720   1.758  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.791   2.365   0.614  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.051   1.533  -2.145  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.511   3.126   0.195  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.169   1.691   1.814  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.286   0.427   0.806  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.474   1.892   1.421  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.267   3.753  -0.162  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.859   0.740  -0.186  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.903   2.575   1.651  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.537   0.865   1.502  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.354   2.237   0.705  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    6    8   40   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   57                                                  
CONECT   12   11   13   58   59                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   60                                                  
CONECT   16   15   17   20   61                                             
CONECT   17   16   18   19   62                                             
CONECT   18   17   63   64   65                                             
CONECT   19   17   66   67   68                                             
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   69                                                  
CONECT   23   22   24   28   70                                             
CONECT   24   23   25   71   72                                             
CONECT   25   24   26   27   73                                             
CONECT   26   25   74   75   76                                             
CONECT   27   25   77   78   79                                             
CONECT   28   23   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   80                                                  
CONECT   31   30   32   33   81                                             
CONECT   32   31   82   83   84                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   85                                                  
CONECT   36   35   37   38   86                                             
CONECT   37   36   87   88   89                                             
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    7                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57   11                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  178    0
END

RDKit          3D

89 89  0  0  0  0  0  0  0  0999 V2000
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 37 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Isariin	MeSH
Isariin D	MeSH
Isariin b	MeSH
Isarolide	MeSH

Chemical Formula

C₂₈H₄₉N₅O₇

Average Mass

567.7280 Da

Monoisotopic Mass

567.36320 Da

IUPAC Name

(3R,6S,9R,12R,19R)-19-hexyl-3,6-dimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

Traditional Name

(3R,6S,9R,12R,19R)-19-hexyl-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O1

InChI Identifier

InChI=1S/C28H49N5O7/c1-8-9-10-11-12-20-14-22(34)29-15-23(35)33-24(17(4)5)27(38)32-21(13-16(2)3)26(37)30-18(6)25(36)31-19(7)28(39)40-20/h16-21,24H,8-15H2,1-7H3,(H,29,34)(H,30,37)(H,31,36)(H,32,38)(H,33,35)/t18-,19+,20+,21+,24+/m0/s1

InChI Key

YBUNWQZCPQUPOR-XFJGJFDASA-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
Beauveria felina	-	KNApSAcK
Isaria	NPAtlas	7198112

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	2.25	ALOGPS
logP	1.47	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	171.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.56 m³·mol⁻¹	ChemAxon
Polarizability	62.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021018

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018371

Chemspider ID

78443088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589092

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Deffieux G, Merlet D, Baute R, Bourgeois G, Baute MA, Neveu A: New insecticidal cyclodepsipeptides from the fungus Isaria felina. II. Structure elucidation of isariins B, C and D. J Antibiot (Tokyo). 1981 Oct;34(10):1266-70. doi: 10.7164/antibiotics.34.1266. [PubMed:7198112 ]

Showing NP-Card for Isariin C (NP0022090)

MOL for NP0022090 (Isariin C)

3D MOL for NP0022090 (Isariin C)

3D SDF for NP0022090 (Isariin C)

3D-SDF for NP0022090 (Isariin C)

PDB for NP0022090 (Isariin C)

3D PDB for NP0022090 (Isariin C)

SMILES for NP0022090 (Isariin C)

INCHI for NP0022090 (Isariin C)

Structure for NP0022090 (Isariin C)

3D Structure for NP0022090 (Isariin C)