NP-MRD: Showing NP-Card for Cytosporin D (NP0009751)

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Record Information

Version

2.0

Created at

2021-01-05 19:19:18 UTC

Updated at

2021-07-15 17:04:09 UTC

NP-MRD ID

NP0009751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cytosporin D

Provided By

NPAtlas

Description

Cytosporin D is found in Eutypella scoparia, Peroneutypa scoparia and Pestalotiopsis sp.. Cytosporin D was first documented in 2011 (PMID: 21302965). Based on a literature review very few articles have been published on (1R,3S,4R,7S,10S)-5-[(1E)-hept-1-en-1-yl]-6-(hydroxymethyl)-9,9-dimethyl-2,8-dioxatricyclo[5.4.0.0¹,³]Undec-5-ene-4,10-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106523D          

 51 53  0  0  0  0            999 V2000
   -2.4047   -1.3521   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.6999   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -0.4680   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    0.1544   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.3191   -2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    0.5635   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    1.1591   -0.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1443    1.8955    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.2305   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -1.0426    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -1.6098    0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.8893    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -1.4457    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.1690   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.6218   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.9262   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.3270   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -0.3016   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.6215   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -0.3753    0.8184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2476   -1.3470    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -0.6474    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    1.0514    1.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9117    1.8381    0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.5414    1.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1778    0.5993    2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.9129    1.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8892   -2.0870   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -0.5526   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.8493   -3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.7841   -3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.7554   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    1.9228   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.4354    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -2.5378    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -2.8964    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -2.0912    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    0.1871   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2841   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -2.3192    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.4856    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.9567    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5033   -0.7348    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840    0.2671   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.1280    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    2.7991    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.0899    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    2.3130    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    0.4491    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    2.0203    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 18  2  1  0  0  0  0
 15  9  1  0  0  0  0
 27 17  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  3 31  1  0  0  0  0
  5 32  1  0  0  0  0
  7 33  1  6  0  0  0
  8 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  1  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.4047   -1.3521   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.6999   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -0.4680   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    0.1544   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.3191   -2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    0.5635   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    1.1591   -0.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1443    1.8955    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.2305   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -1.0426    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -1.6098    0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.8893    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -1.4457    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.1690   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.6218   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.9262   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.3270   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -0.3016   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.6215   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -0.3753    0.8184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2476   -1.3470    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -0.6474    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    1.0514    1.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9117    1.8381    0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.5414    1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    0.5993    2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1491   -0.5526   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.8493   -3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4872    1.9228   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.4354    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6620    0.1871   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2841   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -2.3192    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.4856    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.9567    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -1.5277   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -0.7348    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840    0.2671   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.1280    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    2.7991    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.0899    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    2.3130    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    0.4491    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    2.0203    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
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  9 10  2  0
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M  END


  Mrv1652306242106523D          

 51 53  0  0  0  0            999 V2000
   -2.4047   -1.3521   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.6999   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -0.4680   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    0.1544   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.3191   -2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    0.5635   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    1.1591   -0.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1443    1.8955    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.2305   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -1.0426    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -1.6098    0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.8893    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -1.4457    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.1690   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.6218   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.9262   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.3270   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -0.3016   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.6215   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -0.3753    0.8184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2476   -1.3470    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -0.6474    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    1.0514    1.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9117    1.8381    0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.5414    1.8093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1778    0.5993    2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.9129    1.2692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8892   -2.0870   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -0.5526   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0096   -0.7841   -3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.7554   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    1.9228   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.4354    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -2.5378    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -2.8964    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -2.0912    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    0.1871   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2841   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -2.3192    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.4856    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.9567    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5033   -0.7348    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840    0.2671   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.1280    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    2.7991    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.0899    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    2.3130    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    0.4491    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    2.0203    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18  2  1  0  0  0  0
 15  9  1  0  0  0  0
 27 17  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  3 31  1  0  0  0  0
  5 32  1  0  0  0  0
  7 33  1  6  0  0  0
  8 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  1  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009751

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C(O[H])=C1[C@]([H])(O[H])C1=C(O[H])C([H])=C(C2=C1C([H])([H])OC([H])([H])[C@@]([H])(O[H])C(O2)(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-10-7-14(23)16(18(25)17-12(21)5-4-6-13(17)22)11-8-26-9-15(24)20(2,3)27-19(10)11/h4-7,15,18,21-25H,8-9H2,1-3H3/t15-,18-/m1/s1

> <INCHI_KEY>
BAJVQMTZYHWAMD-UDIPEWIUSA-N

> <FORMULA>
C19H30O5

> <MOLECULAR_WEIGHT>
338.444

> <EXACT_MASS>
338.209324066

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.050847214686804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-7-[(R)-(2,6-dihydroxyphenyl)(hydroxy)methyl]-2,2,10-trimethyl-2,3,4,6-tetrahydro-1,5-benzodioxocine-3,8-diol

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
2.2062589386666662

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.240139062786353

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.492251041714823

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5744272719418984

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
99.2214

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-7-[(R)-(2,6-dihydroxyphenyl)(hydroxy)methyl]-2,2,10-trimethyl-4,6-dihydro-3H-1,5-benzodioxocine-3,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.4047   -1.3521   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.6999   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -0.4680   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    0.1544   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.3191   -2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    0.5635   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    1.1591   -0.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1443    1.8955    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.2305   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -1.0426    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -1.6098    0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.8893    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -1.4457    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.1690   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.6218   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.9262   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.3270   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -0.3016   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.6215   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -0.3753    0.8184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2476   -1.3470    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -0.6474    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    1.0514    1.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9117    1.8381    0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.5414    1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    0.5993    2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.9129    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -2.0870   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -0.5526   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.8493   -3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.7841   -3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.7554   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    1.9228   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.4354    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -2.5378    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -2.8964    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -2.0912    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    0.1871   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2841   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -2.3192    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.4856    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.9567    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -1.5277   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -0.7348    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840    0.2671   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.1280    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    2.7991    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.0899    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    2.3130    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    0.4491    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    2.0203    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 18  2  1  0
 15  9  1  0
 27 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  6
  8 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  0
 25 49  1  0
 27 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.405  -1.352  -2.614  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.224  -0.700  -2.012  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.056  -0.468  -2.686  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.033   0.154  -2.060  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.118   0.319  -2.867  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.976   0.564  -0.722  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.117   1.159  -0.133  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.144   1.896   0.977  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.282   0.231  -0.054  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.169  -1.043   0.431  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.972  -1.610   0.823  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.281  -1.889   0.569  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.535  -1.446   0.209  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.678  -0.169  -0.283  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.582   0.622  -0.402  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.740   1.926  -0.905  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.201   0.327  -0.063  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.295  -0.302  -0.700  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.534  -0.622  -0.213  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.440  -0.375   0.818  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.248  -1.347   1.980  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.831  -0.647   0.269  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.443   1.051   1.288  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.912   1.838   0.232  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.139   1.541   1.809  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.178   0.599   2.006  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.028   0.913   1.269  0.00  0.00           C+0
HETATM   28  H   UNK     0      -2.889  -2.087  -1.934  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.149  -0.553  -2.813  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.174  -1.849  -3.563  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.010  -0.784  -3.719  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.961   0.755  -2.616  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.487   1.923  -0.947  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.949   2.435   1.028  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.860  -2.538   1.181  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.196  -2.896   0.952  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.401  -2.091   0.311  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.662   0.187  -0.568  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.633   2.284  -1.177  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.734  -2.319   1.682  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.203  -1.486   2.253  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.885  -0.957   2.809  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.822  -1.528  -0.382  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.503  -0.735   1.141  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.184   0.267  -0.288  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.198   1.128   2.101  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.833   2.799   0.506  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.278   2.090   2.787  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.748   2.313   1.100  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.755   0.449   1.913  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.046   2.020   1.277  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   18                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   32                                                       
CONECT    6    4    7   17                                                  
CONECT    7    6    8    9   33                                             
CONECT    8    7   34                                                       
CONECT    9    7   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   35                                                       
CONECT   12   10   13   36                                                  
CONECT   13   12   14   37                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14   16    9                                                  
CONECT   16   15   39                                                       
CONECT   17    6   18   27                                                  
CONECT   18   17   19    2                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   40   41   42                                             
CONECT   22   20   43   44   45                                             
CONECT   23   20   24   25   46                                             
CONECT   24   23   47                                                       
CONECT   25   23   26   48   49                                             
CONECT   26   25   27                                                       
CONECT   27   26   17   50   51                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   16                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
CONECT   50   27                                                            
CONECT   51   27                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
   -2.4047   -1.3521   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -0.6999   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -0.4680   -2.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    0.1544   -2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.3191   -2.8668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    0.5635   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    1.1591   -0.1327 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1443    1.8955    0.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.2305   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -1.0426    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -1.6098    0.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -1.8893    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -1.4457    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -0.1690   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.6218   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7401    1.9262   -0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    0.3270   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -0.3016   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -0.6215   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -0.3753    0.8184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2476   -1.3470    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314   -0.6474    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    1.0514    1.2877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9117    1.8381    0.2319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.5414    1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1778    0.5993    2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.9129    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892   -2.0870   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491   -0.5526   -2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -1.8493   -3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0096   -0.7841   -3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.7554   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    1.9228   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.4354    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -2.5378    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -2.8964    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -2.0912    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    0.1871   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    2.2841   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7338   -2.3192    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.4856    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8846   -0.9567    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8218   -1.5277   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5033   -0.7348    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840    0.2671   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    1.1280    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    2.7991    0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    2.0899    2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    2.3130    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    0.4491    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462    2.0203    1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 18  2  1  0
 15  9  1  0
 27 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  6
  8 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  0
 25 49  1  0
 27 50  1  0
 27 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₃₀O₅

Average Mass

338.4440 Da

Monoisotopic Mass

338.20932 Da

IUPAC Name

(3R)-7-[(R)-(2,6-dihydroxyphenyl)(hydroxy)methyl]-2,2,10-trimethyl-2,3,4,6-tetrahydro-1,5-benzodioxocine-3,8-diol

Traditional Name

(3R)-7-[(R)-(2,6-dihydroxyphenyl)(hydroxy)methyl]-2,2,10-trimethyl-4,6-dihydro-3H-1,5-benzodioxocine-3,8-diol

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@@]22O[C@H]2[C@@H]1O

InChI Identifier

InChI=1S/C19H30O5/c1-4-5-6-7-8-9-12-13(11-20)16-19(17(24-19)15(12)22)10-14(21)18(2,3)23-16/h8-9,14-17,20-22H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17-,19+/m0/s1

InChI Key

BAJVQMTZYHWAMD-UDIPEWIUSA-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
Eutypella scoparia	Fungi	KNApSAcK
Peroneutypa scoparia	LOTUS Database	35616633
Pestalotiopsis sp.	NPAtlas	21302965

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	1.26	ALOGPS
logP	2.21	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.49	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.22 m³·mol⁻¹	ChemAxon
Polarizability	39.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018930

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27023788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24882685

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ding G, Zhang F, Chen H, Guo L, Zou Z, Che Y: Pestaloquinols A and B, isoprenylated epoxyquinols from Pestalotiopsis sp. J Nat Prod. 2011 Feb 25;74(2):286-91. doi: 10.1021/np100723t. Epub 2011 Feb 8. [PubMed:21302965 ]

Showing NP-Card for Cytosporin D (NP0009751)

MOL for NP0009751 (Cytosporin D)

3D MOL for NP0009751 (Cytosporin D)

3D SDF for NP0009751 (Cytosporin D)

3D-SDF for NP0009751 (Cytosporin D)

PDB for NP0009751 (Cytosporin D)

3D PDB for NP0009751 (Cytosporin D)

SMILES for NP0009751 (Cytosporin D)

INCHI for NP0009751 (Cytosporin D)

Structure for NP0009751 (Cytosporin D)

3D Structure for NP0009751 (Cytosporin D)