NP-MRD: Showing NP-Card for 3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one (NP0216252)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 16:08:08 UTC

Updated at

2022-09-05 16:08:09 UTC

NP-MRD ID

NP0216252

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one

Description

3,5,21,24,28-Pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Based on a literature review very few articles have been published on 3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218082D          

 36 42  0  0  0  0            999 V2000
    1.2188   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -4.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -4.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6444   -4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -5.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030   -4.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557   -3.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361   -3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309   -1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9061   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4143   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7421   -4.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -5.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278   -6.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -6.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
  6 36  1  0  0  0  0
M  END

     RDKit          3D

 57 63  0  0  0  0  0  0  0  0999 V2000
    8.2594   -0.6111   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821   -0.5392   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    0.2463    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    0.3033    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    1.0771    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    1.1326    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.3769    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.4185   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507   -1.1813   -1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.4471   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142   -1.2314   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -2.0165   -2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945   -1.2531   -1.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    0.4047    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    1.1718    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    1.2554    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    0.5909    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5699    0.6943    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470    0.0870   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -0.6874   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -0.8208   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -1.5150   -2.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909   -0.1684   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.2625   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298   -1.0071   -1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -1.3521   -2.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3441   -0.3957   -3.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -2.0301   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3865   -1.2277   -0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520    0.1742   -0.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2880    0.8788    0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    2.0270    2.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718    2.8263    3.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0534    3.1401    2.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    1.9062    2.4546 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0152    2.0571    2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426   -1.3689    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7088   -0.8422   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080    0.3585   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226    0.8237    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    1.6614    2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -1.7910   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713   -3.0167   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.5271   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565   -2.1492   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9112   -0.3775   -3.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101   -2.3196   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4076   -2.9978   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914   -1.7458    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4965   -1.2549   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1425    0.6994   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3472    1.8491    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    2.2557    4.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    3.7532    3.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    1.3136    3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    3.0936    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    1.9822    3.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 13  2  0
 13 11  1  0
 11 12  1  0
 11 10  2  0
 10  8  1  0
  8  9  1  0
  8  7  2  0
  7  6  1  0
  6 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 14  2  0
 14 15  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  4 10  1  0
 14  7  1  0
 15 35  1  0
 15 16  2  0
 23 17  2  0
 30 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 12 43  1  0
  9 42  1  0
 36 56  1  0
 36 57  1  0
 35 55  1  1
 33 53  1  0
 33 54  1  0
 26 45  1  6
 27 46  1  0
 28 47  1  0
 28 48  1  0
 29 49  1  0
 29 50  1  0
 30 51  1  6
 31 52  1  0
 25 44  1  0
  5 41  1  0
  3 40  1  0
M  END


  Mrv1652309052218082D          

 36 42  0  0  0  0            999 V2000
    1.2188   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -4.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331   -4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -4.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -2.5429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6444   -4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722   -5.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835   -4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030   -4.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669   -3.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474   -3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -2.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557   -3.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361   -3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -2.9215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4309   -1.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9061   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4143   -4.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7421   -4.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -5.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6278   -6.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -6.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4805   -5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609   -5.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  0  0  0  0
  6 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NC(O)=C2C(O)=C3C(CC4OCOC5=C6OC7=C(C(O)CCC7O)C(=O)C6=C(O)C3=C45)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21NO9/c1-8-4-9-5-10-6-13-17-18(14(10)20(30)15(9)26(33)27-8)22(32)19-21(31)16-11(28)2-3-12(29)23(16)36-25(19)24(17)35-7-34-13/h4-5,11-13,28-30,32H,2-3,6-7H2,1H3,(H,27,33)

> <INCHI_KEY>
ZAFCJCOJXXHALN-UHFFFAOYSA-N

> <FORMULA>
C26H21NO9

> <MOLECULAR_WEIGHT>
491.452

> <EXACT_MASS>
491.12163126

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
50.05691893931607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2,4,6,8,10,17,20(25),27-nonaen-26-one

> <JCHEM_LOGP>
2.1052527136666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.969880451198092

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.038128600845253

> <JCHEM_PKA_STRONGEST_BASIC>
1.7895200980624146

> <JCHEM_POLAR_SURFACE_AREA>
158.79999999999998

> <JCHEM_REFRACTIVITY>
125.7919

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2,4,6,8,10,17,20(25),27-nonaen-26-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.275  -5.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.805  -5.983   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.417  -7.397   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.947  -7.573   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.559  -8.986   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.088  -9.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.006  -7.927   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.394  -6.513   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.312  -5.277   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.865  -6.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.253  -4.923   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.171  -3.687   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       4.723  -4.747   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.536  -8.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.148  -9.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.678  -9.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.596  -8.456   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.126  -8.633   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.044  -7.397   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.432  -5.983   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.902  -5.807   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.290  -4.393   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.984  -7.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.454  -6.867   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.842  -5.453   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.350  -4.747   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.738  -3.334   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.879  -4.923   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.491  -6.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.573  -7.573   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.185  -8.986   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      13.290 -11.106   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.372 -12.343   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.842 -12.166   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.230 -10.753   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.700 -10.576   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    2                                                       
CONECT   14    7   15   24                                                  
CONECT   15   14   16   35                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17   24                                                  
CONECT   24   23   14   25                                                  
CONECT   25   24                                                            
CONECT   26   20   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   19   31                                                  
CONECT   31   30                                                            
CONECT   32   16   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   15   36                                                  
CONECT   36   35    6                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₁NO₉

Average Mass

491.4520 Da

Monoisotopic Mass

491.12163 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=NC(O)=C2C(O)=C3C(CC4OCOC5=C6OC7=C(C(O)CCC7O)C(=O)C6=C(O)C3=C45)=CC2=C1

InChI Identifier

InChI=1S/C26H21NO9/c1-8-4-9-5-10-6-13-17-18(14(10)20(30)15(9)26(33)27-8)22(32)19-21(31)16-11(28)2-3-12(29)23(16)36-25(19)24(17)35-7-34-13/h4-5,11-13,28-30,32H,2-3,6-7H2,1H3,(H,27,33)

InChI Key

ZAFCJCOJXXHALN-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Naphthopyranone
Phenanthrene
Naphthopyran
1-naphthol
Chromone
Naphthalene
Isoquinoline
1-hydroxy-4-unsubstituted benzenoid
Methylpyridine
Hydroxypyridine
Pyranone
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Azacycle
Polyol
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	2.11	ChemAxon
pKa (Strongest Acidic)	7.04	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163003304

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one (NP0216252)

MOL for NP0216252 (3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one)

3D MOL for NP0216252 (3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one)

3D SDF for NP0216252 (3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one)

3D-SDF for NP0216252 (3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one)

PDB for NP0216252 (3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one)

3D PDB for NP0216252 (3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one)

SMILES for NP0216252 (3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one)

INCHI for NP0216252 (3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one)

Structure for NP0216252 (3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one)

3D Structure for NP0216252 (3,5,21,24,28-pentahydroxy-7-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0²,¹¹.0⁴,⁹.0¹³,²⁹.0¹⁸,²⁷.0²⁰,²⁵]nonacosa-1(29),2(11),3,5,7,9,17,20(25),27-nonaen-26-one)