NP-MRD: Showing NP-Card for Asterriquinone SU-5501 (NP0001646)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-09-23 02:00:01 UTC

Updated at

2021-08-10 02:55:59 UTC

NP-MRD ID

NP0001646

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asterriquinone SU-5501

Provided By

NPAtlas

Description

2,5-Dihydroxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. Asterriquinone SU-5501 is found in Aspergillus candidus. Based on a literature review very few articles have been published on 2,5-dihydroxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117443D          

 68 72  0  0  0  0            999 V2000
   -5.3117    2.0974    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932    1.9687    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    0.6620    0.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5922    1.0221    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.0636    2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -0.0873    0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.1895    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -0.7112   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -0.7031   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -1.7422   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.9906    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -1.6638   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.7450    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.3864   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.2710   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    0.3105   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.2629   -1.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -0.3470    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.6225    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.2838    0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5082    1.1403    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    2.0013   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    3.4201    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.7251   -1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -1.2565    2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -1.5955    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.3231    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.6906    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    0.6945   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.9214   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.5684   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    1.6421   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -1.5205   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -2.5871   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -3.2259   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -2.8207   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6290   -1.7486   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999   -1.1231   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    1.2714    3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    3.0501    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    2.8478    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849    2.1149    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5353    0.4971    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3881    0.9099   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978    0.6630    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6985   -0.8779    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -0.4520    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    0.9668    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -3.6096    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.7620   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.6178   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843   -0.9054    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -0.5454   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.5007    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.1452   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    3.5439    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502    3.5801    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    0.8072   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339    1.6763   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    2.5866   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.4955    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.0938    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.5612    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    2.5536   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -2.8812   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -4.0568   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -3.3125   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360   -1.4202   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 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
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38  6  1  0  0  0  0
 31  9  1  0  0  0  0
 38 33  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  7 48  1  0  0  0  0
 11 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 30 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
M  END

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
   -5.3117    2.0974    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932    1.9687    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    0.6620    0.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5922    1.0221    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.0636    2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -0.0873    0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.1895    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -0.7112   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -0.7031   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -1.7422   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.9906    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -1.6638   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.7450    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.3864   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.2710   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    0.3105   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.2629   -1.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -0.3470    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.6225    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.2838    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    1.1403    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    2.0013   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    3.4201    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.7251   -1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -1.2565    2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -1.5955    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.3231    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.6906    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    0.6945   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.9214   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.5684   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    1.6421   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -1.5205   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -2.5871   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -3.2259   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -2.8207   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6290   -1.7486   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999   -1.1231   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    1.2714    3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    3.0501    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    2.8478    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849    2.1149    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5353    0.4971    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3881    0.9099   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978    0.6630    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6985   -0.8779    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -0.4520    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    0.9668    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -3.6096    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.7620   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.6178   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843   -0.9054    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -0.5454   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.5007    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.1452   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    3.5439    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502    3.5801    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    0.8072   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339    1.6763   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    2.5866   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.4955    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.0938    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.5612    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    2.5536   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -2.8812   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -4.0568   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -3.3125   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360   -1.4202   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 14 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  8 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38  6  1  0
 31  9  1  0
 38 33  1  0
 28 15  1  0
 28 18  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
 11 49  1  0
 16 50  1  0
 17 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 30 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
M  END


  Mrv1652306242117443D          

 68 72  0  0  0  0            999 V2000
   -5.3117    2.0974    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932    1.9687    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    0.6620    0.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5922    1.0221    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.0636    2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -0.0873    0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.1895    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -0.7112   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -0.7031   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -1.7422   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.9906    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -1.6638   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.7450    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.3864   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.2710   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    0.3105   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.2629   -1.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -0.3470    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.6225    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.2838    0.4351 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5082    1.1403    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    2.0013   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    3.4201    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.7251   -1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -1.2565    2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -1.5955    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.3231    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.6906    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    0.6945   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.9214   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.5684   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    1.6421   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -1.5205   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -2.5871   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -3.2259   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -2.8207   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6290   -1.7486   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999   -1.1231   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    1.2714    3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    3.0501    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    2.8478    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849    2.1149    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5353    0.4971    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3881    0.9099   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978    0.6630    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6985   -0.8779    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -0.4520    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    0.9668    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -3.6096    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.7620   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.6178   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843   -0.9054    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -0.5454   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.5007    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.1452   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    3.5439    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502    3.5801    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    0.8072   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339    1.6763   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    2.5866   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.4955    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.0938    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.5612    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    2.5536   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -2.8812   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -4.0568   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -3.3125   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360   -1.4202   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  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  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  3  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 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
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38  6  1  0  0  0  0
 31  9  1  0  0  0  0
 38 33  1  0  0  0  0
 28 15  1  0  0  0  0
 28 18  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  7 48  1  0  0  0  0
 11 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 30 64  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001646

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C([H])N([H])C3=C(C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C(O[H])=C(C2=C([H])N(C3=C([H])C([H])=C([H])C([H])=C23)C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30N2O4/c1-6-32(4,5)34-17-23(20-11-7-8-13-24(20)34)26-30(37)28(35)25(29(36)31(26)38)22-16-33-27-19(15-14-18(2)3)10-9-12-21(22)27/h6-14,16-17,33,35,38H,1,15H2,2-5H3

> <INCHI_KEY>
FJOQPUCVRMFCHJ-UHFFFAOYSA-N

> <FORMULA>
C32H30N2O4

> <MOLECULAR_WEIGHT>
506.602

> <EXACT_MASS>
506.220557454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.801561232920335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dihydroxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
6.901142606666666

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.468025683366777

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4407772590499865

> <JCHEM_PKA_STRONGEST_BASIC>
-5.205699723377532

> <JCHEM_POLAR_SURFACE_AREA>
95.32

> <JCHEM_REFRACTIVITY>
153.39999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[1-(2-methylbut-3-en-2-yl)indol-3-yl]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
   -5.3117    2.0974    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932    1.9687    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    0.6620    0.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5922    1.0221    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.0636    2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -0.0873    0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.1895    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -0.7112   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -0.7031   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -1.7422   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.9906    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -1.6638   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.7450    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.3864   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.2710   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    0.3105   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.2629   -1.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -0.3470    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.6225    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.2838    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    1.1403    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    2.0013   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    3.4201    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.7251   -1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -1.2565    2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -1.5955    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.3231    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.6906    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    0.6945   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.9214   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.5684   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    1.6421   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -1.5205   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -2.5871   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -3.2259   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -2.8207   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6290   -1.7486   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999   -1.1231   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    1.2714    3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    3.0501    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    2.8478    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849    2.1149    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5353    0.4971    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3881    0.9099   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978    0.6630    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6985   -0.8779    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -0.4520    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    0.9668    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -3.6096    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.7620   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.6178   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843   -0.9054    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -0.5454   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.5007    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.1452   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    3.5439    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502    3.5801    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    0.8072   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339    1.6763   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    2.5866   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.4955    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.0938    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.5612    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    2.5536   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -2.8812   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -4.0568   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -3.3125   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360   -1.4202   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 14 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  8 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38  6  1  0
 31  9  1  0
 38 33  1  0
 28 15  1  0
 28 18  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
 11 49  1  0
 16 50  1  0
 17 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 30 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  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      -5.312   2.097   2.595  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.893   1.969   1.421  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.466   0.662   0.923  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.592   1.022   0.005  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.998  -0.064   2.153  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.394  -0.087   0.305  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.094   0.190   0.504  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.297  -0.711  -0.223  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.839  -0.703  -0.246  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.061  -1.742  -0.059  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.613  -2.991   0.190  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.411  -1.664  -0.094  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.071  -2.745   0.098  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.058  -0.386  -0.344  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.496  -0.271  -0.402  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.237   0.311  -1.411  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.546   0.263  -1.111  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.668  -0.347   0.093  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.800  -0.623   0.826  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.183  -0.284   0.435  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.508   1.140   0.634  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.905   2.001  -0.251  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.180   3.420   0.192  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.132   1.725  -1.679  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.612  -1.256   2.046  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.365  -1.595   2.509  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.239  -1.323   1.785  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.390  -0.691   0.557  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.283   0.695  -0.541  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.904   1.921  -0.783  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.161   0.568  -0.498  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.815   1.642  -0.695  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.212  -1.521  -0.853  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.072  -2.587  -1.714  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.194  -3.226  -2.210  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.457  -2.821  -1.864  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.629  -1.749  -1.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.500  -1.123  -0.516  0.00  0.00           C+0
HETATM   39  H   UNK     0      -5.195   1.271   3.306  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.912   3.050   2.922  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.960   2.848   0.786  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.885   2.115   0.115  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.535   0.497   0.345  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.388   0.910  -1.066  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.498   0.663   2.847  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.699  -0.878   1.903  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.115  -0.452   2.699  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.652   0.967   1.113  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.190  -3.610   0.899  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.893   0.762  -2.341  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.349   0.618  -1.673  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.884  -0.905   1.015  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.332  -0.545  -0.619  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.394   1.501   1.679  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.694   4.145  -0.456  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.271   3.544   0.322  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.750   3.580   1.222  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.689   0.807  -2.070  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.234   1.676  -1.851  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.776   2.587  -2.294  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.483  -1.496   2.662  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.212  -2.094   3.470  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.240  -1.561   2.131  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.582   2.554  -1.510  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.075  -2.881  -1.989  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.072  -4.057  -2.880  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.360  -3.313  -2.245  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.636  -1.420  -0.714  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    1    3   41                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   42   43   44                                             
CONECT    5    3   45   46   47                                             
CONECT    6    3    7   38                                                  
CONECT    7    6    8   48                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   49                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17   50                                                  
CONECT   17   16   18   51                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   52   53                                             
CONECT   21   20   22   54                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   55   56   57                                             
CONECT   24   22   58   59   60                                             
CONECT   25   19   26   61                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26   28   63                                                  
CONECT   28   27   15   18                                                  
CONECT   29   14   30   31                                                  
CONECT   30   29   64                                                       
CONECT   31   29   32    9                                                  
CONECT   32   31                                                            
CONECT   33    8   34   38                                                  
CONECT   34   33   35   65                                                  
CONECT   35   34   36   66                                                  
CONECT   36   35   37   67                                                  
CONECT   37   36   38   68                                                  
CONECT   38   37    6   33                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49   11                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   30                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
   -5.3117    2.0974    2.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8932    1.9687    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    0.6620    0.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5922    1.0221    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.0636    2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -0.0873    0.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.1895    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -0.7112   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388   -0.7031   -0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0614   -1.7422   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -2.9906    0.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110   -1.6638   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -2.7450    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -0.3864   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -0.2710   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    0.3105   -1.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463    0.2629   -1.1106 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -0.3470    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000   -0.6225    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829   -0.2838    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    1.1403    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    2.0013   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799    3.4201    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.7251   -1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115   -1.2565    2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -1.5955    2.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392   -1.3231    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.6906    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833    0.6945   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    1.9214   -0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606    0.5684   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    1.6421   -0.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -1.5205   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -2.5871   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936   -3.2259   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574   -2.8207   -1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6290   -1.7486   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999   -1.1231   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1950    1.2714    3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    3.0501    2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598    2.8478    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849    2.1149    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5353    0.4971    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3881    0.9099   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978    0.6630    2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6985   -0.8779    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148   -0.4520    2.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516    0.9668    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -3.6096    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.7620   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3487    0.6178   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843   -0.9054    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320   -0.5454   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.5007    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.1452   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    3.5439    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7502    3.5801    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    0.8072   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339    1.6763   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    2.5866   -2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833   -1.4955    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.0938    3.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.5612    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    2.5536   -1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -2.8812   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -4.0568   -2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3602   -3.3125   -2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360   -1.4202   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 14 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  8 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38  6  1  0
 31  9  1  0
 38 33  1  0
 28 15  1  0
 28 18  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  5 47  1  0
  7 48  1  0
 11 49  1  0
 16 50  1  0
 17 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
 30 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀N₂O₄

Average Mass

506.6020 Da

Monoisotopic Mass

506.22056 Da

IUPAC Name

2,5-dihydroxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[1-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione

Traditional Name

2,5-dihydroxy-3-[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]-6-[1-(2-methylbut-3-en-2-yl)indol-3-yl]cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C([H])N([H])C3=C(C([H])=C([H])C([H])=C23)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C(O[H])=C(C2=C([H])N(C3=C([H])C([H])=C([H])C([H])=C23)C(C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])[H])C1=O

InChI Identifier

InChI=1S/C32H30N2O4/c1-6-32(4,5)34-17-23(20-11-7-8-13-24(20)34)26-30(37)28(35)25(29(36)31(26)38)22-16-33-27-19(15-14-18(2)3)10-9-12-21(22)27/h6-14,16-17,33,35,38H,1,15H2,2-5H3

InChI Key

FJOQPUCVRMFCHJ-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
Aspergillus candidus	NPAtlas	10348035

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Indole
P-benzoquinone
Quinone
Benzenoid
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Vinylogous acid
Ketone
Cyclic ketone
Enol
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	4.77	ALOGPS
logP	6.9	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	5.44	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.4 m³·mol⁻¹	ChemAxon
Polarizability	57.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008669

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016139

Chemspider ID

78434821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asterriquinone SU-5501 (NP0001646)

MOL for NP0001646 (Asterriquinone SU-5501)

3D MOL for NP0001646 (Asterriquinone SU-5501)

3D SDF for NP0001646 (Asterriquinone SU-5501)

3D-SDF for NP0001646 (Asterriquinone SU-5501)

PDB for NP0001646 (Asterriquinone SU-5501)

3D PDB for NP0001646 (Asterriquinone SU-5501)

SMILES for NP0001646 (Asterriquinone SU-5501)

INCHI for NP0001646 (Asterriquinone SU-5501)

Structure for NP0001646 (Asterriquinone SU-5501)

3D Structure for NP0001646 (Asterriquinone SU-5501)