NP-MRD: Showing NP-Card for rubimycinone A (NP0042264)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 23:58:08 UTC

Updated at

2021-06-30 00:17:15 UTC

NP-MRD ID

NP0042264

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rubimycinone A

Provided By

JEOL Database JEOL Logo

Description

2-[(5R)-5-[(2E)-but-2-en-1-yl]-5-methyl-4-oxo-4,5-dihydrofuran-2-yl]-1,8-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. rubimycinone A is found in Streptomyces sp. It was first documented in 2013 (Raju, R., et al.). Based on a literature review very few articles have been published on 2-[(5R)-5-[(2E)-but-2-en-1-yl]-5-methyl-4-oxo-4,5-dihydrofuran-2-yl]-1,8-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101583D          

 50 53  0  0  0  0            999 V2000
    3.9146    5.1950    2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    4.0390    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    3.1995    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    2.0336    0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1468    0.6716    0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7964    0.3313    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.6171    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.4089    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.6680    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.3622   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.7594   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    0.0951   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.1800    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -2.2054    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.9496    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -2.9365    0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -3.5438    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -4.4563    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -3.7931    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528   -5.0583    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -6.1302    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278   -5.2850    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -4.2482    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051   -2.9853    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -2.7589    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -1.4177    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.5105   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.0674   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -0.4174   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.7330   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    6.1275    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    5.2786    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    5.0821    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    3.8969    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    3.3476    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    2.2152   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    2.0133    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    0.3863    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.6838    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    1.0019    3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    2.3295   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    2.2941    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.7396   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    0.8911   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -3.7638    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -5.8469    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134   -6.2714    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791   -4.4245    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -2.1797    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.8798   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
  8  7  1  0  0  0  0
 14 17  1  0  0  0  0
 10  9  2  0  0  0  0
  9 15  1  0  0  0  0
 15 14  2  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28  8  2  0  0  0  0
  9  8  1  0  0  0  0
 19 17  1  0  0  0  0
 15 16  1  0  0  0  0
 14 13  1  0  0  0  0
 17 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 27  2  0  0  0  0
 25 26  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 29 30  2  0  0  0  0
 13 12  2  0  0  0  0
  5  4  1  6  0  0  0
 20 22  2  0  0  0  0
  4  3  1  0  0  0  0
 26 13  1  0  0  0  0
  3  2  2  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 12 10  1  0  0  0  0
  5  6  1  0  0  0  0
 23 24  2  0  0  0  0
 10 11  1  0  0  0  0
 12 44  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 28 50  1  0  0  0  0
 16 45  1  0  0  0  0
 21 46  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 35  1  0  0  0  0
  2 34  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.9146    5.1950    2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    4.0390    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    3.1995    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    2.0336    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    0.6716    0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7964    0.3313    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.6171    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.4089    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.6680    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.3622   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.7594   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    0.0951   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.1800    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -2.2054    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.9496    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -2.9365    0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -3.5438    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -4.4563    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -3.7931    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528   -5.0583    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -6.1302    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278   -5.2850    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -4.2482    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051   -2.9853    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -2.7589    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -1.4177    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.5105   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.0674   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -0.4174   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.7330   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    6.1275    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    5.2786    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    5.0821    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    3.8969    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    3.3476    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    2.2152   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    2.0133    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    0.3863    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.6838    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    1.0019    3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    2.3295   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    2.2941    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.7396   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    0.8911   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -3.7638    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -5.8469    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134   -6.2714    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791   -4.4245    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -2.1797    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.8798   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
  8  7  1  0
 14 17  1  0
 10  9  2  0
  9 15  1  0
 15 14  2  0
  7  5  1  0
  5 29  1  0
 29 28  1  0
 28  8  2  0
  9  8  1  0
 19 17  1  0
 15 16  1  0
 14 13  1  0
 17 18  2  0
 25 19  2  0
 26 27  2  0
 25 26  1  0
 20 21  1  0
 19 20  1  0
 29 30  2  0
 13 12  2  0
  5  4  1  6
 20 22  2  0
  4  3  1  0
 26 13  1  0
  3  2  2  0
 22 23  1  0
  2  1  1  0
 12 10  1  0
  5  6  1  0
 23 24  2  0
 10 11  1  0
 12 44  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 28 50  1  0
 16 45  1  0
 21 46  1  0
  4 36  1  0
  4 37  1  0
  3 35  1  0
  2 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
M  END


  Mrv1652306212101583D          

 50 53  0  0  0  0            999 V2000
    3.9146    5.1950    2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    4.0390    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    3.1995    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    2.0336    0.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1468    0.6716    0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7964    0.3313    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.6171    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.4089    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.6680    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.3622   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.7594   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    0.0951   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.1800    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -2.2054    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.9496    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -2.9365    0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -3.5438    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -4.4563    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -3.7931    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528   -5.0583    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -6.1302    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278   -5.2850    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -4.2482    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051   -2.9853    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -2.7589    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -1.4177    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.5105   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.0674   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -0.4174   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.7330   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    6.1275    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    5.2786    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    5.0821    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    3.8969    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    3.3476    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    2.2152   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    2.0133    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    0.3863    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.6838    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    1.0019    3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    2.3295   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    2.2941    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.7396   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    0.8911   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -3.7638    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -5.8469    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134   -6.2714    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791   -4.4245    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -2.1797    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.8798   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
  8  7  1  0  0  0  0
 14 17  1  0  0  0  0
 10  9  2  0  0  0  0
  9 15  1  0  0  0  0
 15 14  2  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  0  0  0  0
 29 28  1  0  0  0  0
 28  8  2  0  0  0  0
  9  8  1  0  0  0  0
 19 17  1  0  0  0  0
 15 16  1  0  0  0  0
 14 13  1  0  0  0  0
 17 18  2  0  0  0  0
 25 19  2  0  0  0  0
 26 27  2  0  0  0  0
 25 26  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 29 30  2  0  0  0  0
 13 12  2  0  0  0  0
  5  4  1  6  0  0  0
 20 22  2  0  0  0  0
  4  3  1  0  0  0  0
 26 13  1  0  0  0  0
  3  2  2  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 12 10  1  0  0  0  0
  5  6  1  0  0  0  0
 23 24  2  0  0  0  0
 10 11  1  0  0  0  0
 12 44  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 28 50  1  0  0  0  0
 16 45  1  0  0  0  0
 21 46  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 35  1  0  0  0  0
  2 34  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(O[H])C(C3=C([H])C(=O)[C@@](O3)(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])=C(C([H])=C1C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H20O6/c1-4-5-9-24(3)17(26)11-16(30-24)18-12(2)10-14-20(22(18)28)23(29)19-13(21(14)27)7-6-8-15(19)25/h4-8,10-11,25,28H,9H2,1-3H3/b5-4+/t24-/m1/s1

> <INCHI_KEY>
MGOOMSSDOYTKON-MCCBOCGNSA-N

> <FORMULA>
C24H20O6

> <MOLECULAR_WEIGHT>
404.418

> <EXACT_MASS>
404.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.69474908332612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5R)-5-[(2E)-but-2-en-1-yl]-5-methyl-4-oxo-4,5-dihydrofuran-2-yl]-1,8-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
5.729340497000001

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.935592020870797

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.097543291587444

> <JCHEM_PKA_STRONGEST_BASIC>
-4.919057755777398

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
114.84119999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5R)-5-[(2E)-but-2-en-1-yl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.9146    5.1950    2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    4.0390    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    3.1995    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    2.0336    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    0.6716    0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7964    0.3313    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.6171    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.4089    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.6680    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.3622   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.7594   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    0.0951   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.1800    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -2.2054    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.9496    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -2.9365    0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -3.5438    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -4.4563    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -3.7931    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528   -5.0583    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -6.1302    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278   -5.2850    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -4.2482    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051   -2.9853    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -2.7589    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -1.4177    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.5105   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.0674   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -0.4174   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.7330   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    6.1275    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    5.2786    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    5.0821    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    3.8969    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    3.3476    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    2.2152   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    2.0133    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    0.3863    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.6838    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    1.0019    3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    2.3295   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    2.2941    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.7396   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    0.8911   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -3.7638    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -5.8469    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134   -6.2714    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791   -4.4245    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -2.1797    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.8798   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
  8  7  1  0
 14 17  1  0
 10  9  2  0
  9 15  1  0
 15 14  2  0
  7  5  1  0
  5 29  1  0
 29 28  1  0
 28  8  2  0
  9  8  1  0
 19 17  1  0
 15 16  1  0
 14 13  1  0
 17 18  2  0
 25 19  2  0
 26 27  2  0
 25 26  1  0
 20 21  1  0
 19 20  1  0
 29 30  2  0
 13 12  2  0
  5  4  1  6
 20 22  2  0
  4  3  1  0
 26 13  1  0
  3  2  2  0
 22 23  1  0
  2  1  1  0
 12 10  1  0
  5  6  1  0
 23 24  2  0
 10 11  1  0
 12 44  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 28 50  1  0
 16 45  1  0
 21 46  1  0
  4 36  1  0
  4 37  1  0
  3 35  1  0
  2 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.915   5.195   2.604  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207   4.039   1.703  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.271   3.200   1.235  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.564   2.034   0.324  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.147   0.672   0.902  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.796   0.331   2.239  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.706   0.617   1.044  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.273  -0.409   0.211  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.175  -0.668   0.187  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.087   0.362  -0.137  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.636   1.759  -0.480  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.467   0.095  -0.117  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.950  -1.180   0.202  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.061  -2.205   0.509  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.678  -1.950   0.502  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.230  -2.937   0.814  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.587  -3.544   0.846  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.809  -4.456   1.122  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.040  -3.793   0.855  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.553  -5.058   1.172  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.763  -6.130   1.489  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.928  -5.285   1.177  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.806  -4.248   0.866  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.305  -2.985   0.549  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.921  -2.759   0.543  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.408  -1.418   0.205  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.183  -0.510  -0.071  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.181  -1.067  -0.506  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.419  -0.417  -0.110  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.508  -0.733  -0.567  0.00  0.00           O+0
HETATM   31  H   UNK     0       4.234   6.128   2.129  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.849   5.279   2.838  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.463   5.082   3.544  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.250   3.897   1.430  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.227   3.348   1.508  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.022   2.215  -0.614  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.631   2.013   0.066  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.888   0.386   2.179  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.530  -0.684   2.557  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.451   1.002   3.033  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.439   2.329  -0.959  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.338   2.294   0.428  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.200   1.740  -1.187  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.174   0.891  -0.352  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.254  -3.764   1.031  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.823  -5.847   1.453  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.313  -6.271   1.425  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.879  -4.425   0.870  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.997  -2.180   0.306  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.079  -1.880  -1.199  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1   34                                                  
CONECT    3    4    2   35                                                  
CONECT    4    5    3   36   37                                             
CONECT    5    7   29    4    6                                             
CONECT    6    5   38   39   40                                             
CONECT    7    8    5                                                       
CONECT    8    7   28    9                                                  
CONECT    9   10   15    8                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10   41   42   43                                             
CONECT   12   13   10   44                                                  
CONECT   13   14   12   26                                                  
CONECT   14   17   15   13                                                  
CONECT   15    9   14   16                                                  
CONECT   16   15   45                                                       
CONECT   17   14   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   25   20                                                  
CONECT   20   21   19   22                                                  
CONECT   21   20   46                                                       
CONECT   22   20   23   47                                                  
CONECT   23   22   24   48                                                  
CONECT   24   25   23   49                                                  
CONECT   25   24   19   26                                                  
CONECT   26   27   25   13                                                  
CONECT   27   26                                                            
CONECT   28   29    8   50                                                  
CONECT   29    5   28   30                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   16                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   28                                                            
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
    3.9146    5.1950    2.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    4.0390    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    3.1995    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641    2.0336    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    0.6716    0.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7964    0.3313    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    0.6171    1.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.4089    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.6680    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.3622   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    1.7594   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670    0.0951   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.1800    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -2.2054    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.9496    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2302   -2.9365    0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -3.5438    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -4.4563    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -3.7931    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5528   -5.0583    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -6.1302    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278   -5.2850    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -4.2482    0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051   -2.9853    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -2.7589    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -1.4177    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.5105   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -1.0674   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -0.4174   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076   -0.7330   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    6.1275    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    5.2786    2.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629    5.0821    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    3.8969    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    3.3476    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    2.2152   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    2.0133    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8883    0.3863    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -0.6838    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    1.0019    3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    2.3295   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    2.2941    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998    1.7396   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    0.8911   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2540   -3.7638    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -5.8469    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3134   -6.2714    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791   -4.4245    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9969   -2.1797    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -1.8798   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
  8  7  1  0
 14 17  1  0
 10  9  2  0
  9 15  1  0
 15 14  2  0
  7  5  1  0
  5 29  1  0
 29 28  1  0
 28  8  2  0
  9  8  1  0
 19 17  1  0
 15 16  1  0
 14 13  1  0
 17 18  2  0
 25 19  2  0
 26 27  2  0
 25 26  1  0
 20 21  1  0
 19 20  1  0
 29 30  2  0
 13 12  2  0
  5  4  1  6
 20 22  2  0
  4  3  1  0
 26 13  1  0
  3  2  2  0
 22 23  1  0
  2  1  1  0
 12 10  1  0
  5  6  1  0
 23 24  2  0
 10 11  1  0
 12 44  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 28 50  1  0
 16 45  1  0
 21 46  1  0
  4 36  1  0
  4 37  1  0
  3 35  1  0
  2 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 38  1  0
  6 39  1  0
  6 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₂₀O₆

Average Mass

404.4180 Da

Monoisotopic Mass

404.12599 Da

IUPAC Name

2-[(5R)-5-[(2E)-but-2-en-1-yl]-5-methyl-4-oxo-4,5-dihydrofuran-2-yl]-1,8-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

2-[(5R)-5-[(2E)-but-2-en-1-yl]-5-methyl-4-oxofuran-2-yl]-1,8-dihydroxy-3-methylanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)C1=C(O[H])C(C3=C([H])C(=O)[C@@](O3)(C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])C([H])([H])[H])=C(C([H])=C1C2=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C24H20O6/c1-4-5-9-24(3)17(26)11-16(30-24)18-12(2)10-14-20(22(18)28)23(29)19-13(21(14)27)7-6-8-15(19)25/h4-8,10-11,25,28H,9H2,1-3H3/b5-4+/t24-/m1/s1

InChI Key

MGOOMSSDOYTKON-MCCBOCGNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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.	JEOL database	Raju, R., et al, Tetrahedron Lett. 54, 900 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
3-furanone
Vinylogous ester
Vinylogous acid
Dihydrofuran
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	3.92	ALOGPS
logP	5.73	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	114.84 m³·mol⁻¹	ChemAxon
Polarizability	42.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28945568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71521894

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Raju, R., et al. (2013). Raju, R., et al, Tetrahedron Lett. 54, 900 (2013). Tetrahedron Lett.

Showing NP-Card for rubimycinone A (NP0042264)

MOL for NP0042264 (rubimycinone A)

3D MOL for NP0042264 (rubimycinone A)

3D SDF for NP0042264 (rubimycinone A)

3D-SDF for NP0042264 (rubimycinone A)

PDB for NP0042264 (rubimycinone A)

3D PDB for NP0042264 (rubimycinone A)

SMILES for NP0042264 (rubimycinone A)

INCHI for NP0042264 (rubimycinone A)

Structure for NP0042264 (rubimycinone A)

3D Structure for NP0042264 (rubimycinone A)