NP-MRD: Showing NP-Card for Ruthmycin (NP0012330)

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Record Information

Version

2.0

Created at

2021-01-05 21:44:37 UTC

Updated at

2021-07-15 17:11:28 UTC

NP-MRD ID

NP0012330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ruthmycin

Provided By

NPAtlas

Description

2-[(1R,9R,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]Heptadeca-3(8),4,6,10-tetraen-12-yl]acetic acid belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Ruthmycin is found in Streptomyces sp. RM-4-15. Ruthmycin was first documented in 2014 (PMID: 24341358). Based on a literature review very few articles have been published on 2-[(1R,9R,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]Heptadeca-3(8),4,6,10-tetraen-12-yl]acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117073D          

 50 53  0  0  0  0            999 V2000
    3.8598   -3.1397    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -1.8183    0.9287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8607   -1.6630    0.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3139   -0.3185    0.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1106    0.7060    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.5058   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5501    2.8150   -0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0103    2.5342   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.3718   -0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    3.6187   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    1.9106   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    1.1411    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.5106    0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2941    2.5828   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.7907    1.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0244    0.4697    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    0.0211    2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.2801    2.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1440   -0.1404    0.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8173   -1.1748   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -2.1749   -0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.9488   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -2.0119   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.2783   -0.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512   -1.8908   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -0.6337   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.4363   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    0.2988   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -3.9842    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -3.3166   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -3.1385    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -1.8673    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -1.0286    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.7458   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -2.5029    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.3890    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.1312   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.5423   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.2915    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.2912    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    2.8463   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.2550   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    2.1199    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    2.5579    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.0589    2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.3647    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -4.1025   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -2.7699   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -0.5279   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    1.4035   -0.4364 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
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  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 27 28  2  0  0  0  0
 19  4  1  0  0  0  0
 28 22  1  0  0  0  0
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 28 13  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
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  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  1  0  0  0
  6 37  1  6  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.8598   -3.1397    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -1.8183    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -1.6630    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.3185    0.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1106    0.7060    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.5058   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5501    2.8150   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    2.5342   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.3718   -0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    3.6187   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    1.9106   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    1.1411    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.5106    0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2941    2.5828   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.7907    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.4697    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    0.0211    2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.2801    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.1404    0.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8173   -1.1748   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -2.1749   -0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.9488   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -2.0119   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.2783   -0.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512   -1.8908   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -0.6337   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.4363   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    0.2988   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -3.9842    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -3.3166   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -3.1385    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -1.8673    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -1.0286    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.7458   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -2.5029    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.3890    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.1312   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.5423   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.2915    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.2912    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    2.8463   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.2550   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    2.1199    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    2.5579    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.0589    2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.3647    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -4.1025   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -2.7699   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -0.5279   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    1.4035   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
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  8  9  2  0
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M  END


  Mrv1652306242117073D          

 50 53  0  0  0  0            999 V2000
    3.8598   -3.1397    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -1.8183    0.9287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8607   -1.6630    0.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3139   -0.3185    0.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1106    0.7060    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.5058   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5501    2.8150   -0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0103    2.5342   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.3718   -0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    3.6187   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    1.9106   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    1.1411    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.5106    0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2941    2.5828   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.7907    1.5114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0244    0.4697    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    0.0211    2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3315   -2.1749   -0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.9488   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9434   -1.0286    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.7458   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9581    1.1312   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.5423   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.2915    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.2912    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    2.8463   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3169    2.1199    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    2.5579    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.0589    2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.3647    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -4.1025   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -2.7699   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -0.5279   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    1.4035   -0.4364 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  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19  4  1  0  0  0  0
 28 22  1  0  0  0  0
 19 12  1  0  0  0  0
 28 13  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  1  0  0  0
  6 37  1  6  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@]23C(=O)C4=C(O[H])C([H])=C([H])C([H])=C4[C@](O[H])(C2=C1[H])C([H])([H])C(=O)C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-2-4-16-20-9-11(22)10-21(27,15(20)7-12(28-16)8-17(24)25)13-5-3-6-14(23)18(13)19(20)26/h3,5-7,12,16,23,27H,2,4,8-10H2,1H3,(H,24,25)/t12-,16+,20+,21-/m0/s1

> <INCHI_KEY>
NUSPYTZPFANSTB-UKZSNMSTSA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.4

> <EXACT_MASS>
386.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53199631784794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,9S,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,10-tetraen-12-yl]acetic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.052317953666667

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.523025770346074

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.788640234621802

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6358629476977136

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
98.62889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,9S,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,10-tetraen-12-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.8598   -3.1397    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -1.8183    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -1.6630    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.3185    0.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1106    0.7060    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.5058   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5501    2.8150   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    2.5342   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.3718   -0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    3.6187   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    1.9106   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    1.1411    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.5106    0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2941    2.5828   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.7907    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.4697    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    0.0211    2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.2801    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.1404    0.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8173   -1.1748   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -2.1749   -0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.9488   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -2.0119   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.2783   -0.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512   -1.8908   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -0.6337   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.4363   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    0.2988   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -3.9842    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -3.3166   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -3.1385    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -1.8673    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -1.0286    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.7458   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -2.5029    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.3890    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.1312   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.5423   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.2915    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.2912    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    2.8463   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.2550   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    2.1199    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    2.5579    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.0589    2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.3647    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -4.1025   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -2.7699   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -0.5279   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    1.4035   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19  4  1  0
 28 22  1  0
 19 12  1  0
 28 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  1
  6 37  1  6
  7 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  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       3.860  -3.140   0.479  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.271  -1.818   0.929  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.861  -1.663   0.329  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.314  -0.319   0.812  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.111   0.706   0.413  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.760   1.506  -0.611  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.550   2.815  -0.485  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.010   2.534  -0.538  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.441   1.372  -0.668  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.863   3.619  -0.437  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.314   1.911  -0.585  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.562   1.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.991   1.511   0.042  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.294   2.583  -0.765  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.296   1.791   1.511  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.024   0.470   2.189  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.908   0.021   2.925  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.797  -0.280   2.019  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.144  -0.140   0.631  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.817  -1.175  -0.199  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.332  -2.175  -0.721  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.267  -0.949  -0.413  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.095  -2.012  -0.736  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.483  -3.278  -0.842  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.451  -1.891  -0.952  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.011  -0.634  -0.838  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.183   0.436  -0.513  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.835   0.299  -0.302  0.00  0.00           C+0
HETATM   29  H   UNK     0       3.423  -3.984   1.059  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.545  -3.317  -0.583  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.954  -3.139   0.598  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.177  -1.867   2.028  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.943  -1.029   0.578  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.962  -1.746  -0.744  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.307  -2.503   0.829  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.505  -0.389   1.938  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.958   1.131  -1.624  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.251   3.542  -1.267  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.327   3.292   0.501  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.780   4.291   0.316  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.032   2.846  -1.061  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.356   2.255  -1.698  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.317   2.120   1.682  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.552   2.558   1.831  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.053   0.059   2.787  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.949  -1.365   2.196  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.022  -4.103  -1.075  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.034  -2.770  -1.201  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.069  -0.528  -1.004  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.675   1.403  -0.436  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   19   36                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11   37                                             
CONECT    7    6    8   38   39                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   40                                                       
CONECT   11    6   12   41                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15   28                                             
CONECT   14   13   42                                                       
CONECT   15   13   16   43   44                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   45   46                                             
CONECT   19   18   20    4   12                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   47                                                       
CONECT   25   23   26   48                                                  
CONECT   26   25   27   49                                                  
CONECT   27   26   28   50                                                  
CONECT   28   27   22   13                                                  
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
    3.8598   -3.1397    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -1.8183    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -1.6630    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.3185    0.8115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1106    0.7060    0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7601    1.5058   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5501    2.8150   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    2.5342   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.3718   -0.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    3.6187   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    1.9106   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    1.1411    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908    1.5106    0.0419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2941    2.5828   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    1.7907    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    0.4697    2.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    0.0211    2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969   -0.2801    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.1404    0.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8173   -1.1748   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -2.1749   -0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.9488   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -2.0119   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.2783   -0.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512   -1.8908   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -0.6337   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    0.4363   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    0.2988   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -3.9842    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -3.3166   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -3.1385    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -1.8673    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -1.0286    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -1.7458   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -2.5029    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -0.3890    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.1312   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    3.5423   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    3.2915    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.2912    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    2.8463   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    2.2550   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    2.1199    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524    2.5579    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.0589    2.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486   -1.3647    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -4.1025   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -2.7699   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -0.5279   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    1.4035   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19  4  1  0
 28 22  1  0
 19 12  1  0
 28 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  1
  6 37  1  6
  7 38  1  0
  7 39  1  0
 10 40  1  0
 11 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(1R,9R,12R,14R)-4,9-Dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0,.0,]heptadeca-3(8),4,6,10-tetraen-12-yl]acetate	Generator

Chemical Formula

C₂₁H₂₂O₇

Average Mass

386.4000 Da

Monoisotopic Mass

386.13655 Da

IUPAC Name

2-[(1R,9S,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,10-tetraen-12-yl]acetic acid

Traditional Name

[(1R,9S,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,10-tetraen-12-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CCC[C@H]1O[C@H](CC(O)=O)C=C2[C@@]3(O)CC(=O)C[C@]12C(=O)C1=C3C=CC=C1O

InChI Identifier

InChI=1S/C21H22O7/c1-2-4-16-20-9-11(22)10-21(27,15(20)7-12(28-16)8-17(24)25)13-5-3-6-14(23)18(13)19(20)26/h3,5-7,12,16,23,27H,2,4,8-10H2,1H3,(H,24,25)/t12-,16+,20+,21-/m0/s1

InChI Key

NUSPYTZPFANSTB-UKZSNMSTSA-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
Streptomyces sp. RM-4-15	NPAtlas	24341358

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Naphthalene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Ketone
Cyclic ketone
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.43	ALOGPS
logP	2.05	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.63 m³·mol⁻¹	ChemAxon
Polarizability	35.53 Å³	ChemAxon
Number of Rings	4	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

NPA000752

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30830036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583294

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang X, Elshahawi SI, Shaaban KA, Fang L, Ponomareva LV, Zhang Y, Copley GC, Hower JC, Zhan CG, Kharel MK, Thorson JS: Ruthmycin, a new tetracyclic polyketide from Streptomyces sp. RM-4-15. Org Lett. 2014 Jan 17;16(2):456-9. doi: 10.1021/ol4033418. Epub 2013 Dec 16. [PubMed:24341358 ]

Showing NP-Card for Ruthmycin (NP0012330)

MOL for NP0012330 (Ruthmycin)

3D MOL for NP0012330 (Ruthmycin)

3D SDF for NP0012330 (Ruthmycin)

3D-SDF for NP0012330 (Ruthmycin)

PDB for NP0012330 (Ruthmycin)

3D PDB for NP0012330 (Ruthmycin)

SMILES for NP0012330 (Ruthmycin)

INCHI for NP0012330 (Ruthmycin)

Structure for NP0012330 (Ruthmycin)

3D Structure for NP0012330 (Ruthmycin)