NP-MRD: Showing NP-Card for α-Rubromycin (NP0014022)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-05 23:17:04 UTC

Updated at

2021-07-15 17:16:09 UTC

NP-MRD ID

NP0014022

Secondary Accession Numbers

None

Natural Product Identification

Common Name

α-Rubromycin

Provided By

NPAtlas

Description

Collinomycin is also known as alpha-rubromycin. α-Rubromycin is found in Streptomyces collinus. It was first documented in 2015 (PMID: 25855820). Based on a literature review very few articles have been published on Collinomycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119523D          

 59 63  0  0  0  0            999 V2000
   -9.0859   -1.5800    3.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2677   -1.0557    2.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7142   -0.4909    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9364   -0.4278    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813    0.0267    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.0494    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854    0.4282    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3578    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.8486   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.7631   -0.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1326   -0.3451   -1.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3399   -0.3924   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.2945   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -0.0380   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -0.9125    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -1.0893    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -1.4427    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -2.2278    1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.0617    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -1.5751    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -2.4458    2.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -1.1835    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -1.7049    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4117   -1.3280    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -0.3088    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.1755   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    1.0593   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    1.4740   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -0.1806   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    0.3475   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    1.1508   -2.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    1.4139   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.9151   -2.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    1.4725   -1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779    2.0233   -3.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614    0.9862   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257    1.0366   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7637    1.5472   -2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647    0.5715   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4311   -2.6033    3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4609   -1.6368    4.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9321   -0.9108    4.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   -0.4852    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -0.0889    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    0.5211    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    1.7172   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.2875   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -0.1851   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.9713   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.8749    2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   -0.2881    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481   -2.0436    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889   -1.4290    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -0.0120   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    0.6529   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753    1.8217   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    2.3056   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    2.3309   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    2.4166   -3.9056 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  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
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  9 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39  5  1  0  0  0  0
 36  7  1  0  0  0  0
 16 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 14  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  6 43  1  0  0  0  0
  8 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 13 49  1  0  0  0  0
 21 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 33 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
   -9.0859   -1.5800    3.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2677   -1.0557    2.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7142   -0.4909    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9364   -0.4278    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813    0.0267    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.0494    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854    0.4282    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3578    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.8486   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.7631   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.3451   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -0.3924   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.2945   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -0.0380   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -0.9125    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -1.0893    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -1.4427    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -2.2278    1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.0617    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -1.5751    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -2.4458    2.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -1.1835    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -1.7049    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4117   -1.3280    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -0.3088    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.1755   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    1.0593   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    1.4740   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -0.1806   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    0.3475   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    1.1508   -2.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    1.4139   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.9151   -2.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    1.4725   -1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779    2.0233   -3.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614    0.9862   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257    1.0366   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7637    1.5472   -2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647    0.5715   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4311   -2.6033    3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4609   -1.6368    4.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9321   -0.9108    4.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   -0.4852    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -0.0889    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    0.5211    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    1.7172   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.2875   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -0.1851   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.9713   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.8749    2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   -0.2881    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481   -2.0436    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889   -1.4290    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -0.0120   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    0.6529   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753    1.8217   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    2.3056   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    2.3309   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    2.4166   -3.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39  5  1  0
 36  7  1  0
 16 12  1  0
 29 19  1  0
 30 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 33 58  1  0
 35 59  1  0
M  END


  Mrv1652306242119523D          

 59 63  0  0  0  0            999 V2000
   -9.0859   -1.5800    3.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2677   -1.0557    2.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7142   -0.4909    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9364   -0.4278    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813    0.0267    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.0494    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854    0.4282    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3578    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.8486   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.7631   -0.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1326   -0.3451   -1.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3399   -0.3924   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.2945   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -0.0380   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -0.9125    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -1.0893    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -1.4427    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -2.2278    1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.0617    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -1.5751    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -2.4458    2.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -1.1835    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -1.7049    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4117   -1.3280    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -0.3088    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.1755   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    1.0593   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    1.4740   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -0.1806   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    0.3475   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    1.1508   -2.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    1.4139   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.9151   -2.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    1.4725   -1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779    2.0233   -3.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614    0.9862   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257    1.0366   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7637    1.5472   -2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647    0.5715   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4311   -2.6033    3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4609   -1.6368    4.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9321   -0.9108    4.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   -0.4852    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -0.0889    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    0.5211    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    1.7172   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.2875   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -0.1851   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.9713   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.8749    2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   -0.2881    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481   -2.0436    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889   -1.4290    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -0.0120   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    0.6529   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753    1.8217   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    2.3056   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    2.3309   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    2.4166   -3.9056 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  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
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
  9 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39  5  1  0  0  0  0
 36  7  1  0  0  0  0
 16 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 14  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  6 43  1  0  0  0  0
  8 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 13 49  1  0  0  0  0
 21 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 33 58  1  0  0  0  0
 35 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014022

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C([H])=C(O3)C([H])([H])C([H])([H])C3=C(O[H])C(O[H])=C4C(=O)OC(=C([H])C4=C3[H])C(=O)OC([H])([H])[H])C(=O)C2=C(OC([H])([H])[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H20O12/c1-35-14-9-15(36-2)22(30)19-18(14)21(29)13-8-12(38-25(13)24(19)32)5-4-10-6-11-7-16(26(33)37-3)39-27(34)17(11)23(31)20(10)28/h6-9,28,30-31H,4-5H2,1-3H3

> <INCHI_KEY>
LQNGOIZVRFNQLO-UHFFFAOYSA-N

> <FORMULA>
C27H20O12

> <MOLECULAR_WEIGHT>
536.445

> <EXACT_MASS>
536.095476084

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
54.50235327344802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 7,8-dihydroxy-6-(2-{8-hydroxy-5,7-dimethoxy-4,9-dioxo-4H,9H-naphtho[2,3-b]furan-2-yl}ethyl)-1-oxo-1H-isochromene-3-carboxylate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.440368981666667

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.127772293323448

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7683311653431995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0885331362824573

> <JCHEM_POLAR_SURFACE_AREA>
179.02999999999997

> <JCHEM_REFRACTIVITY>
134.28309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7,8-dihydroxy-6-(2-{8-hydroxy-5,7-dimethoxy-4,9-dioxonaphtho[2,3-b]furan-2-yl}ethyl)-1-oxoisochromene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
   -9.0859   -1.5800    3.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2677   -1.0557    2.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7142   -0.4909    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9364   -0.4278    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813    0.0267    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.0494    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854    0.4282    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3578    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.8486   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.7631   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.3451   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -0.3924   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.2945   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -0.0380   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -0.9125    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -1.0893    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -1.4427    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -2.2278    1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.0617    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -1.5751    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -2.4458    2.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -1.1835    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -1.7049    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4117   -1.3280    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -0.3088    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.1755   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    1.0593   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    1.4740   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -0.1806   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    0.3475   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    1.1508   -2.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    1.4139   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.9151   -2.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    1.4725   -1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779    2.0233   -3.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614    0.9862   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257    1.0366   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7637    1.5472   -2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647    0.5715   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4311   -2.6033    3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4609   -1.6368    4.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9321   -0.9108    4.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   -0.4852    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -0.0889    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    0.5211    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    1.7172   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.2875   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -0.1851   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.9713   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.8749    2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   -0.2881    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481   -2.0436    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889   -1.4290    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -0.0120   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    0.6529   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753    1.8217   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    2.3056   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    2.3309   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    2.4166   -3.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39  5  1  0
 36  7  1  0
 16 12  1  0
 29 19  1  0
 30 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 33 58  1  0
 35 59  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      -9.086  -1.580   3.961  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.268  -1.056   2.947  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.714  -0.491   1.773  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.936  -0.428   1.568  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.781   0.027   0.779  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.411  -0.049   1.012  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.485   0.428   0.098  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.127   0.358   0.315  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.227   0.849  -0.629  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.768   0.763  -0.386  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.133  -0.345  -1.197  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.340  -0.392  -0.908  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.319   0.295  -1.586  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.527  -0.038  -0.993  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.217  -0.913   0.017  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.926  -1.089   0.028  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.326  -1.443   0.834  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.012  -2.228   1.735  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.705  -1.062   0.590  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.738  -1.575   1.373  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.556  -2.446   2.399  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.066  -1.184   1.108  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.081  -1.705   1.898  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.412  -1.328   1.646  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.362  -0.309   0.095  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.317   0.176  -0.655  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.592   1.059  -1.683  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.906   1.474  -1.979  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.007  -0.181  -0.430  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.909   0.348  -1.242  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.205   1.151  -2.168  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.692   1.414  -1.799  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.817   1.915  -2.766  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.064   1.472  -1.993  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.578   2.023  -3.136  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.961   0.986  -1.058  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.326   1.037  -1.238  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.764   1.547  -2.296  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.165   0.572  -0.345  0.00  0.00           O+0
HETATM   40  H   UNK     0      -9.431  -2.603   3.767  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.461  -1.637   4.899  0.00  0.00           H+0
HETATM   42  H   UNK     0      -9.932  -0.911   4.220  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.048  -0.485   1.915  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.799  -0.089   1.238  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.591   0.521   0.684  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.243   1.717  -0.579  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.583  -1.288  -0.882  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.302  -0.185  -2.261  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.198   0.971  -2.425  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.779  -2.875   2.797  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.550  -0.288   2.002  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.048  -2.044   2.246  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.689  -1.429   0.558  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.396  -0.012  -0.099  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.470   0.653  -2.489  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.375   1.822  -1.056  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.851   2.306  -2.698  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.089   2.331  -3.623  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.096   2.417  -3.906  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39                                                  
CONECT    6    5    7   43                                                  
CONECT    7    6    8   36                                                  
CONECT    8    7    9   44                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11   45   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14   49                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   50                                                       
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   51   52   53                                             
CONECT   25   22   26   54                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   55   56   57                                             
CONECT   29   26   30   19                                                  
CONECT   30   29   31   14                                                  
CONECT   31   30                                                            
CONECT   32    9   33   34                                                  
CONECT   33   32   58                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34   59                                                       
CONECT   36   34   37    7                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    5                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   21                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   28                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   33                                                            
CONECT   59   35                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

RDKit          3D

59 63  0  0  0  0  0  0  0  0999 V2000
   -9.0859   -1.5800    3.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2677   -1.0557    2.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7142   -0.4909    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9364   -0.4278    1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7813    0.0267    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -0.0494    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854    0.4282    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3578    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.8486   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.7631   -0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -0.3451   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -0.3924   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.2945   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -0.0380   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -0.9125    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -1.0893    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3260   -1.4427    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -2.2278    1.7349 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7055   -1.0617    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7376   -1.5751    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5560   -2.4458    2.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   -1.1835    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0805   -1.7049    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4117   -1.3280    1.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -0.3088    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167    0.1755   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5923    1.0593   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9062    1.4740   -1.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -0.1806   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094    0.3475   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    1.1508   -2.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    1.4139   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    1.9151   -2.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643    1.4725   -1.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5779    2.0233   -3.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9614    0.9862   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257    1.0366   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7637    1.5472   -2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1647    0.5715   -0.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4311   -2.6033    3.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4609   -1.6368    4.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9321   -0.9108    4.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0484   -0.4852    1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -0.0889    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    0.5211    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    1.7172   -0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -1.2875   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019   -0.1851   -2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    0.9713   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -2.8749    2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5498   -0.2881    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481   -2.0436    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889   -1.4290    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960   -0.0120   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    0.6529   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753    1.8217   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508    2.3056   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    2.3309   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    2.4166   -3.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39  5  1  0
 36  7  1  0
 16 12  1  0
 29 19  1  0
 30 14  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  6 43  1  0
  8 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 21 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 33 58  1  0
 35 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
alpha-Rubromycin	MeSH
Methyl 7,8-dihydroxy-6-(2-{8-hydroxy-5,7-dimethoxy-4,9-dioxo-4H,9H-naphtho[2,3-b]furan-2-yl}ethyl)-1-oxo-1H-isochromene-3-carboxylic acid	Generator

Chemical Formula

C₂₇H₂₀O₁₂

Average Mass

536.4450 Da

Monoisotopic Mass

536.09548 Da

IUPAC Name

methyl 7,8-dihydroxy-6-(2-{8-hydroxy-5,7-dimethoxy-4,9-dioxo-4H,9H-naphtho[2,3-b]furan-2-yl}ethyl)-1-oxo-1H-isochromene-3-carboxylate

Traditional Name

methyl 7,8-dihydroxy-6-(2-{8-hydroxy-5,7-dimethoxy-4,9-dioxonaphtho[2,3-b]furan-2-yl}ethyl)-1-oxoisochromene-3-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC2=CC(CCC3=CC4=C(O3)C(=O)C3=C(C4=O)C(OC)=CC(OC)=C3O)=C(O)C(O)=C2C(=O)O1

InChI Identifier

InChI=1S/C27H20O12/c1-35-14-9-15(36-2)22(30)19-18(14)21(29)13-8-12(38-25(13)24(19)32)5-4-10-6-11-7-16(26(33)37-3)39-27(34)17(11)23(31)20(10)28/h6-9,28,30-31H,4-5H2,1-3H3

InChI Key

LQNGOIZVRFNQLO-UHFFFAOYSA-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 collinus	NPAtlas	25855820

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Furanoid fatty acid
Isocoumarin
Benzopyran
Naphthalene
2-benzopyran
Anisole
Aryl ketone
Alkyl aryl ether
Hydroxy fatty acid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Fatty acyl
Vinylogous acid
Methyl ester
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Ketone
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	3.38	ALOGPS
logP	4.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	179.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.28 m³·mol⁻¹	ChemAxon
Polarizability	54.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011658

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4527173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5378308

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Erratum: Borderud SP, Li Y, Burkhalter JE, Sheffer CE and Ostroff JS. Electronic cigarette use among patients with cancer: Characteristics of electronic cigarette users and their smoking cessation outcomes. Cancer. doi: 10.1002/ cncr.28811. Cancer. 2015 Mar 1;121(5):800. doi: 10.1002/cncr.29118. [PubMed:25855820 ]

Showing NP-Card for α-Rubromycin (NP0014022)

MOL for NP0014022 (α-Rubromycin)

3D MOL for NP0014022 (α-Rubromycin)

3D SDF for NP0014022 (α-Rubromycin)

3D-SDF for NP0014022 (α-Rubromycin)

PDB for NP0014022 (α-Rubromycin)

3D PDB for NP0014022 (α-Rubromycin)

SMILES for NP0014022 (α-Rubromycin)

INCHI for NP0014022 (α-Rubromycin)

Structure for NP0014022 (α-Rubromycin)

3D Structure for NP0014022 (α-Rubromycin)