NP-MRD: Showing NP-Card for (1S,3aR)-jadomycin V (NP0005242)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:32:36 UTC

Updated at

2021-07-15 16:51:26 UTC

NP-MRD ID

NP0005242

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1S,3aR)-jadomycin V

Provided By

NPAtlas

Description

(1S,3aR)-jadomycin V belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. (1S,3aR)-jadomycin V is found in Streptomyces and Streptomyces venezuelae. Based on a literature review very few articles have been published on (1S,3aR)-jadomycin V.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118173D          

 68 73  0  0  0  0            999 V2000
   -7.5864    2.6369    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    2.1953    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    2.3958    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    2.0021    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.2363    3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.4080    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    1.1968   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    1.5981   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.5179   -1.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4577    1.3073   -2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.7121   -3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.8366   -4.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.1611   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -1.5738   -2.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6688   -1.8786   -4.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.6150   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.2889   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.5232    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.0332    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.2121    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.6627    3.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.8454    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.0163    4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    0.6793    4.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.1652    3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.0139    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.5129    0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.9490    0.7455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2255   -1.8478   -0.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5072   -1.6676   -1.1217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2293   -1.5138   -2.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -0.5039   -0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0379    0.5967   -1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207   -0.0736    0.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3036   -1.0966    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.2716    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.3319    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.1628    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -0.3049   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    3.2151   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    1.7848    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9126    3.2881    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    2.8661    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    2.6874    4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    1.4540   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.3862   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.0727   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -1.7280   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -2.8956   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.1040   -4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.9410   -4.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -2.2364   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634   -2.9412   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -3.5549   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    1.4242    4.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8201    5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -0.1071    3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.3409    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.8681   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -2.9154   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -2.5849   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -1.6154   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276   -0.7663   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.3801   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    0.8568    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -0.7148    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -2.1216    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162   -1.1476    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 26 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  8  2  1  0  0  0  0
 17  9  1  0  0  0  0
 38 18  1  0  0  0  0
 19  6  1  0  0  0  0
 37 22  1  0  0  0  0
 36 28  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  3 43  1  0  0  0  0
  5 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  6  0  0  0
 13 47  1  1  0  0  0
 14 48  1  6  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 28 58  1  1  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  6  0  0  0
 31 62  1  0  0  0  0
 32 63  1  1  0  0  0
 33 64  1  0  0  0  0
 34 65  1  1  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END

     RDKit          3D

 68 73  0  0  0  0  0  0  0  0999 V2000
   -7.5864    2.6369    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    2.1953    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    2.3958    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    2.0021    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.2363    3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.4080    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    1.1968   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    1.5981   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.5179   -1.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4577    1.3073   -2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.7121   -3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.8366   -4.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.1611   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -1.5738   -2.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6688   -1.8786   -4.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.6150   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.2889   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.5232    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.0332    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.2121    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.6627    3.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.8454    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.0163    4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    0.6793    4.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.1652    3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.0139    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.5129    0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.9490    0.7455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2255   -1.8478   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -1.6676   -1.1217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2293   -1.5138   -2.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -0.5039   -0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0379    0.5967   -1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207   -0.0736    0.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3036   -1.0966    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.2716    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.3319    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.1628    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -0.3049   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    3.2151   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    1.7848    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9126    3.2881    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    2.8661    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    2.6874    4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    1.4540   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.3862   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.0727   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -1.7280   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -2.8956   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.1040   -4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.9410   -4.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -2.2364   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634   -2.9412   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -3.5549   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    1.4242    4.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8201    5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -0.1071    3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.3409    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.8681   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -2.9154   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -2.5849   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -1.6154   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276   -0.7663   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.3801   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    0.8568    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -0.7148    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -2.1216    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162   -1.1476    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 26 37  2  0
 37 38  1  0
 38 39  2  0
  8  2  1  0
 17  9  1  0
 38 18  1  0
 19  6  1  0
 37 22  1  0
 36 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  5 44  1  0
  8 45  1  0
  9 46  1  6
 13 47  1  1
 14 48  1  6
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  1
 29 59  1  0
 29 60  1  0
 30 61  1  6
 31 62  1  0
 32 63  1  1
 33 64  1  0
 34 65  1  1
 35 66  1  0
 35 67  1  0
 35 68  1  0
M  END


  Mrv1652306242118173D          

 68 73  0  0  0  0            999 V2000
   -7.5864    2.6369    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    2.1953    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    2.3958    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    2.0021    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.2363    3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.4080    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    1.1968   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    1.5981   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.5179   -1.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4577    1.3073   -2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.7121   -3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.8366   -4.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.1611   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -1.5738   -2.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6688   -1.8786   -4.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.6150   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.2889   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.5232    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.0332    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.2121    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.6627    3.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.8454    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.0163    4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    0.6793    4.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.1652    3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.0139    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.5129    0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.9490    0.7455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2255   -1.8478   -0.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5072   -1.6676   -1.1217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2293   -1.5138   -2.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -0.5039   -0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0379    0.5967   -1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207   -0.0736    0.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3036   -1.0966    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.2716    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.3319    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.1628    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -0.3049   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    3.2151   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    1.7848    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9126    3.2881    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    2.8661    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    2.6874    4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    1.4540   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.3862   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.0727   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -1.7280   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -2.8956   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.1040   -4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.9410   -4.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -2.2364   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634   -2.9412   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -3.5549   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    1.4242    4.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8201    5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -0.1071    3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.3409    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.8681   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -2.9154   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -2.5849   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -1.6154   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276   -0.7663   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.3801   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    0.8568    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -0.7148    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -2.1216    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162   -1.1476    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 26 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  8  2  1  0  0  0  0
 17  9  1  0  0  0  0
 38 18  1  0  0  0  0
 19  6  1  0  0  0  0
 37 22  1  0  0  0  0
 36 28  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  3 43  1  0  0  0  0
  5 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  6  0  0  0
 13 47  1  1  0  0  0
 14 48  1  6  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 28 58  1  1  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  6  0  0  0
 31 62  1  0  0  0  0
 32 63  1  1  0  0  0
 33 64  1  0  0  0  0
 34 65  1  1  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C(=C1[H])C([H])([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(N1C1=C2C(=O)C2=C([H])C([H])=C([H])C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C3([H])[H])=C2C1=O)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H29NO9/c1-11(2)23-29(36)39-28-15-8-12(3)9-16(31)20(15)22-24(30(23)28)27(35)21-14(26(22)34)6-5-7-18(21)38-19-10-17(32)25(33)13(4)37-19/h5-9,11,13,17,19,23,25,28,31-33H,10H2,1-4H3/t13-,17+,19-,23-,25-,28+/m0/s1

> <INCHI_KEY>
MZFKTMPNGPEFHW-PQJVNOTRSA-N

> <FORMULA>
C29H29NO9

> <MOLECULAR_WEIGHT>
535.549

> <EXACT_MASS>
535.184231518

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.593254617430375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R)-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-3-(propan-2-yl)-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15(20),16,18-heptaene-4,14,21-trione

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.393683423333332

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.867411929179198

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.183427678738395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2528866875223716

> <JCHEM_POLAR_SURFACE_AREA>
142.83

> <JCHEM_REFRACTIVITY>
138.08890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R)-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-3-isopropyl-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15(20),16,18-heptaene-4,14,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 73  0  0  0  0  0  0  0  0999 V2000
   -7.5864    2.6369    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    2.1953    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    2.3958    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    2.0021    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.2363    3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.4080    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    1.1968   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    1.5981   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.5179   -1.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4577    1.3073   -2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.7121   -3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.8366   -4.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.1611   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -1.5738   -2.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6688   -1.8786   -4.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.6150   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.2889   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.5232    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.0332    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.2121    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.6627    3.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.8454    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.0163    4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    0.6793    4.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.1652    3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.0139    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.5129    0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.9490    0.7455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2255   -1.8478   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -1.6676   -1.1217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2293   -1.5138   -2.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -0.5039   -0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0379    0.5967   -1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207   -0.0736    0.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3036   -1.0966    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.2716    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.3319    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.1628    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -0.3049   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    3.2151   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    1.7848    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9126    3.2881    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    2.8661    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    2.6874    4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    1.4540   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.3862   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.0727   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -1.7280   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -2.8956   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.1040   -4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.9410   -4.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -2.2364   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634   -2.9412   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -3.5549   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    1.4242    4.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8201    5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -0.1071    3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.3409    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.8681   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -2.9154   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -2.5849   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -1.6154   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276   -0.7663   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.3801   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    0.8568    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -0.7148    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -2.1216    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162   -1.1476    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 26 37  2  0
 37 38  1  0
 38 39  2  0
  8  2  1  0
 17  9  1  0
 38 18  1  0
 19  6  1  0
 37 22  1  0
 36 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  5 44  1  0
  8 45  1  0
  9 46  1  6
 13 47  1  1
 14 48  1  6
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  1
 29 59  1  0
 29 60  1  0
 30 61  1  6
 31 62  1  0
 32 63  1  1
 33 64  1  0
 34 65  1  1
 35 66  1  0
 35 67  1  0
 35 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      -7.586   2.637   0.561  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.191   2.195   0.748  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.601   2.396   1.972  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.275   2.002   2.225  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.768   2.236   3.460  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.583   1.408   1.207  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.165   1.197  -0.036  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.480   1.598  -0.258  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.528   0.518  -1.166  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.458   1.307  -2.365  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.470   0.712  -3.182  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.259   0.837  -4.392  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.672  -0.161  -2.235  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.048  -1.574  -2.567  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.669  -1.879  -4.021  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.470  -2.615  -1.663  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.122   0.289  -0.968  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.515   0.523   0.295  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.162   1.033   1.358  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.490   1.212   2.616  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.013   1.663   3.627  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.055   0.845   2.785  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.563   1.016   4.001  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.878   0.679   4.177  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.556   0.165   3.093  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.945  -0.014   1.855  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.583  -0.513   0.753  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.949  -0.949   0.746  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.226  -1.848  -0.391  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.507  -1.668  -1.122  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.229  -1.514  -2.503  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.350  -0.504  -0.740  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.038   0.597  -1.576  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.021  -0.074   0.665  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.304  -1.097   1.711  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.672   0.272   0.651  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.613   0.332   1.703  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.103   0.163   0.446  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.502  -0.305  -0.544  0.00  0.00           O+0
HETATM   40  H   UNK     0      -7.640   3.215  -0.385  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.285   1.785   0.487  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.913   3.288   1.379  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.121   2.866   2.795  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.338   2.687   4.180  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.977   1.454  -1.217  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.103  -0.386  -1.469  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.622   0.073  -2.501  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.160  -1.728  -2.549  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.222  -2.896  -4.037  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.994  -1.104  -4.393  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.583  -1.941  -4.657  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.400  -2.236  -0.623  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.463  -2.941  -1.977  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.105  -3.555  -1.656  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.011   1.424   4.836  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.365   0.820   5.154  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.614  -0.107   3.230  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.163  -1.341   1.753  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.380  -1.868  -1.146  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.210  -2.915  -0.008  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.151  -2.585  -1.086  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.255  -1.615  -2.653  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.428  -0.766  -0.823  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.225   0.380  -2.117  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.587   0.857   0.966  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.881  -0.715   2.674  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.986  -2.122   1.491  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.416  -1.148   1.928  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   44                                                       
CONECT    6    4    7   19                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2   45                                                  
CONECT    9    7   10   17   46                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17   47                                             
CONECT   14   13   15   16   48                                             
CONECT   15   14   49   50   51                                             
CONECT   16   14   52   53   54                                             
CONECT   17   13   18    9                                                  
CONECT   18   17   19   38                                                  
CONECT   19   18   20    6                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   37                                                  
CONECT   23   22   24   55                                                  
CONECT   24   23   25   56                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36   58                                             
CONECT   29   28   30   59   60                                             
CONECT   30   29   31   32   61                                             
CONECT   31   30   62                                                       
CONECT   32   30   33   34   63                                             
CONECT   33   32   64                                                       
CONECT   34   32   35   36   65                                             
CONECT   35   34   66   67   68                                             
CONECT   36   34   28                                                       
CONECT   37   26   38   22                                                  
CONECT   38   37   39   18                                                  
CONECT   39   38                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

RDKit          3D

68 73  0  0  0  0  0  0  0  0999 V2000
   -7.5864    2.6369    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907    2.1953    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6013    2.3958    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    2.0021    2.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    2.2363    3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    1.4080    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    1.1968   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4800    1.5981   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282    0.5179   -1.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4577    1.3073   -2.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.7121   -3.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    0.8366   -4.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.1611   -2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0484   -1.5738   -2.5669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6688   -1.8786   -4.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698   -2.6150   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.2889   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5152    0.5232    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616    1.0332    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.2121    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.6627    3.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    0.8454    2.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    1.0163    4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    0.6793    4.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.1652    3.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -0.0139    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832   -0.5129    0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.9490    0.7455 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2255   -1.8478   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -1.6676   -1.1217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2293   -1.5138   -2.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503   -0.5039   -0.7395 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0379    0.5967   -1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207   -0.0736    0.6654 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3036   -1.0966    1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.2716    0.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    0.3319    1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.1628    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -0.3049   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    3.2151   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2851    1.7848    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9126    3.2881    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206    2.8661    2.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    2.6874    4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    1.4540   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028   -0.3862   -1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6223    0.0727   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -1.7280   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2221   -2.8956   -4.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.1040   -4.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -1.9410   -4.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -2.2364   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634   -2.9412   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -3.5549   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    1.4242    4.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651    0.8201    5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -0.1071    3.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632   -1.3409    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.8681   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -2.9154   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -2.5849   -1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550   -1.6154   -2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276   -0.7663   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.3801   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    0.8568    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -0.7148    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -2.1216    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162   -1.1476    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 26 37  2  0
 37 38  1  0
 38 39  2  0
  8  2  1  0
 17  9  1  0
 38 18  1  0
 19  6  1  0
 37 22  1  0
 36 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  5 44  1  0
  8 45  1  0
  9 46  1  6
 13 47  1  1
 14 48  1  6
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 28 58  1  1
 29 59  1  0
 29 60  1  0
 30 61  1  6
 31 62  1  0
 32 63  1  1
 33 64  1  0
 34 65  1  1
 35 66  1  0
 35 67  1  0
 35 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₂₉NO₉

Average Mass

535.5490 Da

Monoisotopic Mass

535.18423 Da

IUPAC Name

(3S,6R)-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-9-methyl-3-(propan-2-yl)-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15(20),16,18-heptaene-4,14,21-trione

Traditional Name

(3S,6R)-19-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-3-isopropyl-9-methyl-5-oxa-2-azapentacyclo[11.8.0.0^{2,6}.0^{7,12}.0^{15,20}]henicosa-1(13),7,9,11,15(20),16,18-heptaene-4,14,21-trione

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N2[C@H](OC1=O)C1=CC(C)=CC(O)=C1C1=C2C(=O)C2=C(C=CC=C2O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)C1=O

InChI Identifier

InChI=1S/C29H29NO9/c1-11(2)23-29(36)39-28-15-8-12(3)9-16(31)20(15)22-24(30(23)28)27(35)21-14(26(22)34)6-5-7-18(21)38-19-10-17(32)25(33)13(4)37-19/h5-9,11,13,17,19,23,25,28,31-33H,10H2,1-4H3/t13-,17+,19-,23-,25-,28+/m0/s1

InChI Key

MZFKTMPNGPEFHW-PQJVNOTRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	15070349
Streptomyces venezuelae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Alpha-amino acid ester
Quinoline quinone
Naphthoquinone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Naphthalene
Alpha-amino acid or derivatives
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxazolidinone
Oxane
Monosaccharide
Vinylogous amide
Oxazolidine
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
1,2-diol
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Enamine
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.46	ALOGPS
logP	3.39	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.18	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	138.09 m³·mol⁻¹	ChemAxon
Polarizability	55.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA004989

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (1S,3aR)-jadomycin V (NP0005242)

MOL for NP0005242 ((1S,3aR)-jadomycin V)

3D MOL for NP0005242 ((1S,3aR)-jadomycin V)

3D SDF for NP0005242 ((1S,3aR)-jadomycin V)

3D-SDF for NP0005242 ((1S,3aR)-jadomycin V)

PDB for NP0005242 ((1S,3aR)-jadomycin V)

3D PDB for NP0005242 ((1S,3aR)-jadomycin V)

SMILES for NP0005242 ((1S,3aR)-jadomycin V)

INCHI for NP0005242 ((1S,3aR)-jadomycin V)

Structure for NP0005242 ((1S,3aR)-jadomycin V)

3D Structure for NP0005242 ((1S,3aR)-jadomycin V)