NP-MRD: Showing NP-Card for Fistularin-3 (NP0016166)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 01:13:18 UTC

Updated at

2021-07-15 17:21:57 UTC

NP-MRD ID

NP0016166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fistularin-3

Provided By

NPAtlas

Description

Fistularin-3 is found in Aplysina caissara, Pseudovibrio, Pseudovibrio denitrificans and Verongia aerophobia. Fistularin-3 was first documented in 2009 (PMID: 19588186). Based on a literature review very few articles have been published on Isofistularin-3 (PMID: 28191971) (PMID: 32228987) (PMID: 29783778) (PMID: 27006469) (PMID: 22690137) (PMID: 22363236).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107133D          

 82 86  0  0  0  0            999 V2000
   10.4311    5.6150   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7348    4.2999   -0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341    3.1892   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1547    2.5326   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    3.2566   -2.9949 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    1.3471   -0.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0028    1.6384   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615    0.9078    0.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6399    1.6539    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2680    2.7012    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    3.5792    2.0139 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3127    0.8244    1.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7826   -0.4492    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367   -0.7783    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.0402    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -2.0177    0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -2.4632    0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8511   -2.5921    1.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7284   -1.4499    2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -3.2191    1.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6371   -2.3672    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.8434    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -3.5457   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -3.8380   -2.1185 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -4.0545   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -3.8553   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -4.4561   -0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1504   -5.8305   -1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -3.8205   -2.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5925   -2.4837   -1.7837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.3652   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.4276   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -0.0605   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.0349   -1.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    2.0925   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262    1.6020   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7434    1.5102    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5642    2.0924    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3629    1.9008    3.5418 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.6515    2.9228    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5431    3.5513    2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3522    4.9424    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7612    3.0565   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2146    4.1620   -0.7732 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870    2.4683   -1.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7565    1.7146   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    0.2092   -1.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9496   -3.1352    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.6323    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -1.6536    2.6347 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7704   -1.1478    0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   -0.5061    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0905    6.3659   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6398    5.6344    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621    5.7748   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    0.5135   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6198   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423    1.3140    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    0.7937    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    1.6977    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726   -2.6595   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -1.7368   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -3.4732   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -3.3605    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.8895    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -4.0983    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -3.5452    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -4.6074   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -4.4605   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -6.3290   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -4.4300   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -3.9121   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693   -2.3027   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    0.9125    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    5.5405    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0864    5.3172    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044    5.1215    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837    3.2521   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4156    1.2227   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    0.3444   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665   -0.5141   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -2.9582    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 47  1  0  0  0  0
 26 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 13 51  2  0  0  0  0
 51 52  1  0  0  0  0
 10  3  1  0  0  0  0
 49 22  1  0  0  0  0
  8 52  1  6  0  0  0
 47 33  1  0  0  0  0
 45 36  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  6 56  1  6  0  0  0
  7 57  1  0  0  0  0
  9 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  1  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 25 68  1  0  0  0  0
 27 69  1  1  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 37 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
 45 78  1  6  0  0  0
 46 79  1  0  0  0  0
 47 80  1  0  0  0  0
 47 81  1  0  0  0  0
 48 82  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   10.4311    5.6150   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7348    4.2999   -0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341    3.1892   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1547    2.5326   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    3.2566   -2.9949 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    1.3471   -0.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0028    1.6384   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615    0.9078    0.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6399    1.6539    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2680    2.7012    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    3.5792    2.0139 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3127    0.8244    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -0.4492    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367   -0.7783    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.0402    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -2.0177    0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -2.4632    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -2.5921    1.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7284   -1.4499    2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -3.2191    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -2.3672    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.8434    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -3.5457   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -3.8380   -2.1185 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -4.0545   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -3.8553   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -4.4561   -0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1504   -5.8305   -1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -3.8205   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -2.4837   -1.7837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.3652   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.4276   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -0.0605   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.0349   -1.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    2.0925   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262    1.6020   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7434    1.5102    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5642    2.0924    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3629    1.9008    3.5418 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.6515    2.9228    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5431    3.5513    2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3522    4.9424    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7612    3.0565   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2146    4.1620   -0.7732 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870    2.4683   -1.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7565    1.7146   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    0.2092   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -3.1352    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.6323    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -1.6536    2.6347 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7704   -1.1478    0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   -0.5061    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0905    6.3659   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6398    5.6344    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621    5.7748   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    0.5135   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6198   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423    1.3140    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    0.7937    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    1.6977    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726   -2.6595   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -1.7368   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -3.4732   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -3.3605    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.8895    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -4.0983    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -3.5452    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -4.6074   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -4.4605   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -6.3290   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -4.4300   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -3.9121   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693   -2.3027   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    0.9125    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    5.5405    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0864    5.3172    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044    5.1215    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837    3.2521   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4156    1.2227   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    0.3444   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665   -0.5141   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -2.9582    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 36 47  1  0
 26 48  1  0
 48 49  2  0
 49 50  1  0
 13 51  2  0
 51 52  1  0
 10  3  1  0
 49 22  1  0
  8 52  1  6
 47 33  1  0
 45 36  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  6 56  1  6
  7 57  1  0
  9 58  1  0
 12 59  1  0
 12 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  1
 19 65  1  0
 20 66  1  0
 20 67  1  0
 25 68  1  0
 27 69  1  1
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 37 74  1  0
 42 75  1  0
 42 76  1  0
 42 77  1  0
 45 78  1  6
 46 79  1  0
 47 80  1  0
 47 81  1  0
 48 82  1  0
M  END


  Mrv1652307042107133D          

 82 86  0  0  0  0            999 V2000
   10.4311    5.6150   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7348    4.2999   -0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341    3.1892   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1547    2.5326   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    3.2566   -2.9949 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    1.3471   -0.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0028    1.6384   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615    0.9078    0.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6399    1.6539    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2680    2.7012    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    3.5792    2.0139 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3127    0.8244    1.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7826   -0.4492    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367   -0.7783    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.0402    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -2.0177    0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -2.4632    0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8511   -2.5921    1.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7284   -1.4499    2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -3.2191    1.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6371   -2.3672    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.8434    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -3.5457   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -3.8380   -2.1185 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -4.0545   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -3.8553   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -4.4561   -0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1504   -5.8305   -1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -3.8205   -2.0048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5925   -2.4837   -1.7837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.3652   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.4276   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -0.0605   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.0349   -1.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    2.0925   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262    1.6020   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7434    1.5102    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5642    2.0924    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3629    1.9008    3.5418 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.6515    2.9228    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5431    3.5513    2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3522    4.9424    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7612    3.0565   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2146    4.1620   -0.7732 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870    2.4683   -1.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7565    1.7146   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    0.2092   -1.2675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9496   -3.1352    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.6323    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -1.6536    2.6347 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7704   -1.1478    0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   -0.5061    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0905    6.3659   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6398    5.6344    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621    5.7748   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    0.5135   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6198   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423    1.3140    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    0.7937    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    1.6977    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726   -2.6595   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -1.7368   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -3.4732   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -3.3605    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.8895    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -4.0983    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -3.5452    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -4.6074   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -4.4605   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -6.3290   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -4.4300   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -3.9121   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693   -2.3027   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    0.9125    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    5.5405    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0864    5.3172    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044    5.1215    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837    3.2521   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4156    1.2227   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    0.3444   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665   -0.5141   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -2.9582    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 47  1  0  0  0  0
 26 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 13 51  2  0  0  0  0
 51 52  1  0  0  0  0
 10  3  1  0  0  0  0
 49 22  1  0  0  0  0
  8 52  1  6  0  0  0
 47 33  1  0  0  0  0
 45 36  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  6 56  1  6  0  0  0
  7 57  1  0  0  0  0
  9 58  1  0  0  0  0
 12 59  1  0  0  0  0
 12 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  1  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 25 68  1  0  0  0  0
 27 69  1  1  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 37 74  1  0  0  0  0
 42 75  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
 45 78  1  6  0  0  0
 46 79  1  0  0  0  0
 47 80  1  0  0  0  0
 47 81  1  0  0  0  0
 48 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C1=C([H])C(Br)=C(OC([H])([H])[C@]([H])(O[H])C([H])([H])N([H])C(=O)C2=NO[C@]3(C([H])=C(Br)C(OC([H])([H])[H])=C(Br)[C@]3([H])O[H])C2([H])[H])C(Br)=C1[H])C([H])([H])N([H])C(=O)C1=NO[C@]2(C([H])=C(Br)C(OC([H])([H])[H])=C(Br)[C@]2([H])O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t13-,20-,26+,27+,30-,31-/m1/s1

> <INCHI_KEY>
TURTULDFIIAPTC-CJQKJACMSA-N

> <FORMULA>
C31H30Br6N4O11

> <MOLECULAR_WEIGHT>
1114.022

> <EXACT_MASS>
1107.701136

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
85.67053371617601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,10R)-7,9-dibromo-N-[(2R)-3-{2,6-dibromo-4-[(1S)-2-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
2.250951283666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.031079600289937

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.581803253390206

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4038041132391216

> <JCHEM_POLAR_SURFACE_AREA>
209.98999999999998

> <JCHEM_REFRACTIVITY>
210.38799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,10R)-7,9-dibromo-N-[(2R)-3-{2,6-dibromo-4-[(1S)-2-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
   10.4311    5.6150   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7348    4.2999   -0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341    3.1892   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1547    2.5326   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    3.2566   -2.9949 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    1.3471   -0.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0028    1.6384   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615    0.9078    0.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6399    1.6539    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2680    2.7012    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    3.5792    2.0139 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3127    0.8244    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -0.4492    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367   -0.7783    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.0402    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -2.0177    0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -2.4632    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -2.5921    1.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7284   -1.4499    2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -3.2191    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -2.3672    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.8434    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -3.5457   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -3.8380   -2.1185 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -4.0545   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -3.8553   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -4.4561   -0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1504   -5.8305   -1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -3.8205   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -2.4837   -1.7837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.3652   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.4276   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -0.0605   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.0349   -1.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    2.0925   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262    1.6020   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7434    1.5102    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5642    2.0924    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3629    1.9008    3.5418 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.6515    2.9228    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5431    3.5513    2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3522    4.9424    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7612    3.0565   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2146    4.1620   -0.7732 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870    2.4683   -1.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7565    1.7146   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    0.2092   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -3.1352    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.6323    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -1.6536    2.6347 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7704   -1.1478    0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   -0.5061    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0905    6.3659   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6398    5.6344    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621    5.7748   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    0.5135   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6198   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423    1.3140    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    0.7937    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    1.6977    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726   -2.6595   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -1.7368   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -3.4732   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -3.3605    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.8895    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -4.0983    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -3.5452    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -4.6074   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -4.4605   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -6.3290   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -4.4300   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -3.9121   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693   -2.3027   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    0.9125    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    5.5405    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0864    5.3172    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044    5.1215    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837    3.2521   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4156    1.2227   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    0.3444   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665   -0.5141   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -2.9582    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 36 47  1  0
 26 48  1  0
 48 49  2  0
 49 50  1  0
 13 51  2  0
 51 52  1  0
 10  3  1  0
 49 22  1  0
  8 52  1  6
 47 33  1  0
 45 36  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  6 56  1  6
  7 57  1  0
  9 58  1  0
 12 59  1  0
 12 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  1
 19 65  1  0
 20 66  1  0
 20 67  1  0
 25 68  1  0
 27 69  1  1
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 37 74  1  0
 42 75  1  0
 42 76  1  0
 42 77  1  0
 45 78  1  6
 46 79  1  0
 47 80  1  0
 47 81  1  0
 48 82  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      10.431   5.615  -0.466  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.735   4.300  -0.922  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.034   3.189  -0.481  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.155   2.533  -1.213  0.00  0.00           C+0
HETATM    5 Br   UNK     0       8.911   3.257  -2.995  0.00  0.00          Br+0
HETATM    6  C   UNK     0       8.381   1.347  -0.802  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.003   1.638  -0.975  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.662   0.908   0.572  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.640   1.654   1.357  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.268   2.701   0.868  0.00  0.00           C+0
HETATM   11 Br   UNK     0      11.529   3.579   2.014  0.00  0.00          Br+0
HETATM   12  C   UNK     0       7.313   0.824   1.315  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.783  -0.449   0.781  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.337  -0.778   0.756  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.491   0.040   1.190  0.00  0.00           O+0
HETATM   16  N   UNK     0       4.894  -2.018   0.246  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.544  -2.463   0.173  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.851  -2.592   1.487  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.728  -1.450   2.228  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.487  -3.219   1.212  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.637  -2.367   0.487  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.634  -2.843   0.187  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.803  -3.546  -0.977  0.00  0.00           C+0
HETATM   24 Br   UNK     0       0.692  -3.838  -2.119  0.00  0.00          Br+0
HETATM   25  C   UNK     0      -2.025  -4.054  -1.356  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.139  -3.855  -0.535  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.414  -4.456  -0.912  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.150  -5.830  -1.270  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.180  -3.821  -2.005  0.00  0.00           C+0
HETATM   30  N   UNK     0      -5.593  -2.484  -1.784  0.00  0.00           N+0
HETATM   31  C   UNK     0      -4.756  -1.365  -1.698  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.531  -1.428  -1.828  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.400  -0.061  -1.438  0.00  0.00           C+0
HETATM   34  N   UNK     0      -4.735   1.035  -1.333  0.00  0.00           N+0
HETATM   35  O   UNK     0      -5.561   2.092  -1.093  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.826   1.602  -0.617  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.743   1.510   0.826  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.564   2.092   1.650  0.00  0.00           C+0
HETATM   39 Br   UNK     0      -7.363   1.901   3.542  0.00  0.00          Br+0
HETATM   40  C   UNK     0      -8.652   2.923   1.151  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.543   3.551   2.046  0.00  0.00           O+0
HETATM   42  C   UNK     0      -9.352   4.942   2.239  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.761   3.057  -0.144  0.00  0.00           C+0
HETATM   44 Br   UNK     0     -10.215   4.162  -0.773  0.00  0.00          Br+0
HETATM   45  C   UNK     0      -7.887   2.468  -1.145  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.757   1.715  -2.005  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.849   0.209  -1.268  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.950  -3.135   0.651  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.716  -2.632   1.014  0.00  0.00           C+0
HETATM   50 Br   UNK     0      -1.471  -1.654   2.635  0.00  0.00          Br+0
HETATM   51  N   UNK     0       7.770  -1.148   0.384  0.00  0.00           N+0
HETATM   52  O   UNK     0       8.962  -0.506   0.578  0.00  0.00           O+0
HETATM   53  H   UNK     0      11.091   6.366  -0.925  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.640   5.634   0.641  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.362   5.775  -0.600  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.661   0.514  -1.499  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.930   2.620  -0.910  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.842   1.314   2.382  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.511   0.794   2.405  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.690   1.698   1.034  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.673  -2.660  -0.112  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.951  -1.737  -0.438  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.520  -3.473  -0.303  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.401  -3.361   2.087  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.992  -0.890   1.915  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.690  -4.098   0.547  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.076  -3.545   2.189  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.165  -4.607  -2.268  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.091  -4.460  -0.004  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.907  -6.329  -0.916  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.139  -4.430  -2.186  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.623  -3.912  -3.002  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.669  -2.303  -1.667  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.940   0.913   1.319  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.448   5.540   1.332  0.00  0.00           H+0
HETATM   76  H   UNK     0     -10.086   5.317   2.994  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.304   5.122   2.609  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.484   3.252  -1.861  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.416   1.223  -1.468  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.275   0.344  -2.282  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.367  -0.514  -0.637  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.784  -2.958   1.313  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   56                                             
CONECT    7    6   57                                                       
CONECT    8    6    9   12   52                                             
CONECT    9    8   10   58                                                  
CONECT   10    9   11    3                                                  
CONECT   11   10                                                            
CONECT   12    8   13   59   60                                             
CONECT   13   12   14   51                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   61                                                  
CONECT   17   16   18   62   63                                             
CONECT   18   17   19   20   64                                             
CONECT   19   18   65                                                       
CONECT   20   18   21   66   67                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   49                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   68                                                  
CONECT   26   25   27   48                                                  
CONECT   27   26   28   29   69                                             
CONECT   28   27   70                                                       
CONECT   29   27   30   71   72                                             
CONECT   30   29   31   73                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   47                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   47   45                                             
CONECT   37   36   38   74                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   75   76   77                                             
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   36   78                                             
CONECT   46   45   79                                                       
CONECT   47   36   33   80   81                                             
CONECT   48   26   49   82                                                  
CONECT   49   48   50   22                                                  
CONECT   50   49                                                            
CONECT   51   13   52                                                       
CONECT   52   51    8                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   37                                                            
CONECT   75   42                                                            
CONECT   76   42                                                            
CONECT   77   42                                                            
CONECT   78   45                                                            
CONECT   79   46                                                            
CONECT   80   47                                                            
CONECT   81   47                                                            
CONECT   82   48                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
   10.4311    5.6150   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7348    4.2999   -0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0341    3.1892   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1547    2.5326   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    3.2566   -2.9949 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3813    1.3471   -0.8020 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0028    1.6384   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615    0.9078    0.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6399    1.6539    1.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2680    2.7012    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    3.5792    2.0139 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.3127    0.8244    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -0.4492    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3367   -0.7783    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.0402    1.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -2.0177    0.2461 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -2.4632    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -2.5921    1.4870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7284   -1.4499    2.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873   -3.2191    1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371   -2.3672    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -2.8434    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -3.5457   -0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -3.8380   -2.1185 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0252   -4.0545   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392   -3.8553   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135   -4.4561   -0.9123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1504   -5.8305   -1.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795   -3.8205   -2.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5925   -2.4837   -1.7837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.3652   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.4276   -1.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3998   -0.0605   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    1.0349   -1.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    2.0925   -1.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8262    1.6020   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7434    1.5102    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5642    2.0924    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3629    1.9008    3.5418 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.6515    2.9228    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5431    3.5513    2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3522    4.9424    2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7612    3.0565   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2146    4.1620   -0.7732 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8870    2.4683   -1.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7565    1.7146   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    0.2092   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -3.1352    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.6323    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714   -1.6536    2.6347 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7704   -1.1478    0.3836 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622   -0.5061    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0905    6.3659   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6398    5.6344    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3621    5.7748   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609    0.5135   -1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6198   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8423    1.3140    2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    0.7937    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    1.6977    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726   -2.6595   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -1.7368   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -3.4732   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011   -3.3605    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917   -0.8895    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -4.0983    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -3.5452    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -4.6074   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -4.4605   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -6.3290   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -4.4300   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6227   -3.9121   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6693   -2.3027   -1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9399    0.9125    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4484    5.5405    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0864    5.3172    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044    5.1215    2.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837    3.2521   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4156    1.2227   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    0.3444   -2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3665   -0.5141   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -2.9582    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 36 35  1  6
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 36 47  1  0
 26 48  1  0
 48 49  2  0
 49 50  1  0
 13 51  2  0
 51 52  1  0
 10  3  1  0
 49 22  1  0
  8 52  1  6
 47 33  1  0
 45 36  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  6 56  1  6
  7 57  1  0
  9 58  1  0
 12 59  1  0
 12 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  1
 19 65  1  0
 20 66  1  0
 20 67  1  0
 25 68  1  0
 27 69  1  1
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 37 74  1  0
 42 75  1  0
 42 76  1  0
 42 77  1  0
 45 78  1  6
 46 79  1  0
 47 80  1  0
 47 81  1  0
 48 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₀Br₆N₄O₁₁

Average Mass

1114.0220 Da

Monoisotopic Mass

1107.70114 Da

IUPAC Name

(5S,10R)-7,9-dibromo-N-[(2R)-3-{2,6-dibromo-4-[(1S)-2-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}-1-hydroxyethyl]phenoxy}-2-hydroxypropyl]-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCC(O)COC2=C(Br)C=C(C=C2Br)C(O)CNC(=O)C2=NO[C@@]3(C2)C=C(Br)C(OC)=C(Br)[C@@H]3O)C=C1Br

InChI Identifier

InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t13?,20?,26-,27-,30+,31+/m0/s1

InChI Key

TURTULDFIIAPTC-CJQKJACMSA-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
Aplysina caissara	Animalia	KNApSAcK
Pseudovibrio	NPAtlas	28191971
Pseudovibrio denitrificans	LOTUS Database	35616633
Verongia aerophobia	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	4.2	ALOGPS
logP	2.25	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	210.39 m³·mol⁻¹	ChemAxon
Polarizability	85.67 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

NPA022172

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

139890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nicacio KJ, Ioca LP, Froes AM, Leomil L, Appolinario LR, Thompson CC, Thompson FL, Ferreira AG, Williams DE, Andersen RJ, Eustaquio AS, Berlinck RG: Cultures of the Marine Bacterium Pseudovibrio denitrificans Ab134 Produce Bromotyrosine-Derived Alkaloids Previously Only Isolated from Marine Sponges. J Nat Prod. 2017 Feb 24;80(2):235-240. doi: 10.1021/acs.jnatprod.6b00838. Epub 2017 Feb 13. [PubMed:28191971 ]
Binnewerg B, Schubert M, Voronkina A, Muzychka L, Wysokowski M, Petrenko I, Djurovic M, Kovalchuk V, Tsurkan M, Martinovic R, Bechmann N, Fursov A, Ivanenko VN, Tabachnick KR, Smolii OB, Joseph Y, Giovine M, Bornstein SR, Stelling AL, Tunger A, Schmitz M, Taniya OS, Kovalev IS, Zyryanov GV, Guan K, Ehrlich H: Marine biomaterials: Biomimetic and pharmacological potential of cultivated Aplysina aerophoba marine demosponge. Mater Sci Eng C Mater Biol Appl. 2020 Apr;109:110566. doi: 10.1016/j.msec.2019.110566. Epub 2019 Dec 17. [PubMed:32228987 ]
Bechmann N, Ehrlich H, Eisenhofer G, Ehrlich A, Meschke S, Ziegler CG, Bornstein SR: Anti-Tumorigenic and Anti-Metastatic Activity of the Sponge-Derived Marine Drugs Aeroplysinin-1 and Isofistularin-3 against Pheochromocytoma In Vitro. Mar Drugs. 2018 May 20;16(5). pii: md16050172. doi: 10.3390/md16050172. [PubMed:29783778 ]
Florean C, Schnekenburger M, Lee JY, Kim KR, Mazumder A, Song S, Kim JM, Grandjenette C, Kim JG, Yoon AY, Dicato M, Kim KW, Christov C, Han BW, Proksch P, Diederich M: Discovery and characterization of Isofistularin-3, a marine brominated alkaloid, as a new DNA demethylating agent inducing cell cycle arrest and sensitization to TRAIL in cancer cells. Oncotarget. 2016 Apr 26;7(17):24027-49. doi: 10.18632/oncotarget.8210. [PubMed:27006469 ]
Sacristan-Soriano O, Banaigs B, Becerro MA: Temporal trends in the secondary metabolite production of the sponge Aplysina aerophoba. Mar Drugs. 2012 Apr;10(4):677-93. doi: 10.3390/md10040677. Epub 2012 Mar 23. [PubMed:22690137 ]
Sacristan-Soriano O, Banaigs B, Becerro MA: Relevant spatial scales of chemical variation in Aplysina aerophoba. Mar Drugs. 2011 Dec;9(12):2499-513. doi: 10.3390/md9122499. Epub 2011 Nov 28. [PubMed:22363236 ]
Sacristan-Soriano O, Banaigs B, Casamayor EO, Becerro MA: Exploring the links between natural products and bacterial assemblages in the sponge Aplysina aerophoba. Appl Environ Microbiol. 2011 Feb;77(3):862-70. doi: 10.1128/AEM.00100-10. Epub 2010 Nov 29. [PubMed:21115701 ]
Gerce B, Schwartz T, Voigt M, Ruhle S, Kirchen S, Putz A, Proksch P, Obst U, Syldatk C, Hausmann R: Morphological, bacterial, and secondary metabolite changes of Aplysina aerophoba upon long-term maintenance under artificial conditions. Microb Ecol. 2009 Nov;58(4):865-78. doi: 10.1007/s00248-009-9560-6. Epub 2009 Jul 9. [PubMed:19588186 ]
Putz A, Kloeppel A, Pfannkuchen M, Brummer F, Proksch P: Depth-related alkaloid variation in Mediterranean Aplysina sponges. Z Naturforsch C J Biosci. 2009 Mar-Apr;64(3-4):279-87. doi: 10.1515/znc-2009-3-421. [PubMed:19526725 ]

Showing NP-Card for Fistularin-3 (NP0016166)

MOL for NP0016166 (Fistularin-3)

3D MOL for NP0016166 (Fistularin-3)

3D SDF for NP0016166 (Fistularin-3)

3D-SDF for NP0016166 (Fistularin-3)

PDB for NP0016166 (Fistularin-3)

3D PDB for NP0016166 (Fistularin-3)

SMILES for NP0016166 (Fistularin-3)

INCHI for NP0016166 (Fistularin-3)

Structure for NP0016166 (Fistularin-3)

3D Structure for NP0016166 (Fistularin-3)