NP-MRD: Showing NP-Card for 2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid (NP0244489)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 05:18:04 UTC

Updated at

2022-09-07 05:18:04 UTC

NP-MRD ID

NP0244489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid

Description

Actinomycin d, also known as cosmegen, belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Thus, actinomycin D is considered to be a non-ribosomal peptide/polyketide hybrid lipid molecule. Actinomycin d is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid is found in Streptomyces flavogriseus, Streptomyces flavovirens, Streptomyces galbus, Streptomyces heliomycini, Streptomyces lividans, Streptomyces luteus, Streptomyces sindenensis and Streptomyces violascens. Actinomycin d is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241205552D          

 90 96  0  0  0  0            999 V2000
   -7.0524    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785    0.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -0.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    1.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    3.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    3.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    4.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    3.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    5.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    5.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    5.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    4.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    5.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    5.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    4.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    5.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    5.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    4.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011    6.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708    7.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    6.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    6.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    7.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    8.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    8.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    9.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    9.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   10.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   10.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    9.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    8.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    8.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    7.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    6.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    6.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    7.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    8.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    2.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -0.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466   -0.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -2.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -3.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -2.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126   -3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688   -1.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477   -1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3539   -1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204   -0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652   -0.5984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -0.7412    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 30 58  1  0  0  0  0
 58 59  2  0  0  0  0
 56 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 26 63  1  0  0  0  0
 19 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 12 65  2  0  0  0  0
 17 65  1  0  0  0  0
  8 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 71 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 82 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 84 88  1  0  0  0  0
 88 89  1  0  0  0  0
  4 89  1  0  0  0  0
 89 90  2  0  0  0  0
M  END


  Mrv0541 02241205552D          

 90 96  0  0  0  0            999 V2000
   -7.0524    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3002    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785    0.9005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2913   -0.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    1.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221    1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5396    2.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349    0.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3040    2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    3.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    3.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    4.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    4.9153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    4.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050    3.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    5.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    5.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    5.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    4.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    5.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    5.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    4.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    5.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8054    5.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    4.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3011    6.6466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708    7.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490    6.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    6.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    7.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    8.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    7.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    8.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    9.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    9.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   10.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   10.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    9.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    8.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    8.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    7.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    7.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    6.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575    6.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    7.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    8.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178    2.5955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793    0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8695   -0.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466   -0.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -2.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -2.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -3.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2909   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605   -2.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126   -3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688   -1.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5477   -1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3539   -1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7696   -0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204   -0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4652   -0.5984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7131   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434   -0.7412    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 30 58  1  0  0  0  0
 58 59  2  0  0  0  0
 56 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 26 63  1  0  0  0  0
 19 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 12 65  2  0  0  0  0
 17 65  1  0  0  0  0
  8 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 71 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 80 82  1  0  0  0  0
 82 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 84 88  1  0  0  0  0
 88 89  1  0  0  0  0
  4 89  1  0  0  0  0
 89 90  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0244489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(NC(=O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(NC2=O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)

> <INCHI_KEY>
RJURFGZVJUQBHK-UHFFFAOYSA-N

> <FORMULA>
C62H86N12O16

> <MOLECULAR_WEIGHT>
1255.417

> <EXACT_MASS>
1254.628474764

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
129.3557231904577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4,6-dimethyl-3-oxo-N1,N9-bis[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
-0.09688245333333306

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.09848344660418

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.516916377159324

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12943168000481753

> <JCHEM_POLAR_SURFACE_AREA>
355.54

> <JCHEM_REFRACTIVITY>
326.1716000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dactinomycin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.164   1.315   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.760   1.947   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.607   3.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.510   1.048   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -9.107   1.681   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -7.856   0.781   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.010  -0.751   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.453   1.414   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -6.299   2.947   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.895   3.579   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.741   5.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.644   2.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.798   1.148   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.548   0.248   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.144   0.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.105  -0.018   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.990   2.413   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.413   3.046   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.567   4.578   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.971   5.211   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.221   4.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.125   6.743   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.529   7.376   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.875   7.643   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.029   9.175   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.529   7.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.779   7.909   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.183   7.277   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -1.625   9.442   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.875  10.341   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.279   9.709   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.433   8.176   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.529  10.608   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.933   9.975   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.087   8.443   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.183  10.875   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.587  10.242   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.837  11.141   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.741   8.709   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -8.029  12.407   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -9.279  13.306   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.625  13.040   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.375  12.140   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.471  14.572   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -5.067  15.205   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -3.817  14.305   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.913  16.737   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.163  17.637   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.509  17.370   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.040  18.837   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.500  18.844   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.017  17.381   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      -2.259  16.470   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -2.413  14.938   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.177  13.601   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.163  14.039   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      -1.317  12.506   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -2.721  11.873   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.971  12.773   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.241  14.671   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.491  13.772   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.395  16.204   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.683   5.478   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      -2.087   4.845   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      -2.241   3.313   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.202   0.515   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -3.695   0.201   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -5.356  -1.018   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -6.760  -1.650   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -8.300  -1.657   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -6.914  -3.183   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.664  -4.082   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -5.818  -5.614   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -4.260  -3.449   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      -8.318  -3.815   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      -9.568  -2.916   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -8.472  -5.348   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -7.222  -6.247   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -9.876  -5.980   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0     -11.126  -5.081   0.000  0.00  0.00           N+0
HETATM   81  C   UNK     0     -12.530  -5.714   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -10.972  -3.549   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -10.208  -2.212   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -12.222  -2.649   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -13.727  -2.976   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -14.503  -1.646   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -13.478  -0.497   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0     -12.068  -1.117   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0     -10.664  -0.484   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      -9.414  -1.384   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   89                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   66                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   65                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   65                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   63                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   63                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   58                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   30   59                                                  
CONECT   59   58                                                            
CONECT   60   56   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   26   19   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   12   17                                                  
CONECT   66    8   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   75                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   71   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85   88                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   84   89                                                  
CONECT   89   88    4   90                                                  
CONECT   90   89                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  192    0
END

View in JSmol

Synonyms

Value	Source
Dactinomycin	Kegg
Cosmegen	Kegg
Cosmegen lyovac	MeSH
Meractinomycin	MeSH
Lyovac, cosmegen	MeSH
Actinomycin	MeSH
Lyovac-cosmegen	MeSH
Lyovac cosmegen	MeSH
LyovacCosmegen	MeSH

Chemical Formula

C₆₂H₈₆N₁₂O₁₆

Average Mass

1255.4170 Da

Monoisotopic Mass

1254.62847 Da

IUPAC Name

2-amino-4,6-dimethyl-3-oxo-N1,N9-bis[2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-3H-phenoxazine-1,9-dicarboxamide

Traditional Name

dactinomycin

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(NC(=O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C3CCCN3C(=O)C(NC2=O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)

InChI Key

RJURFGZVJUQBHK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces flavogriseus	LOTUS Database	35616633
Streptomyces flavovirens	LOTUS Database	35616633
Streptomyces galbus	LOTUS Database	35616633
Streptomyces heliomycini	LOTUS Database	35616633
Streptomyces lividans	LOTUS Database	35616633
Streptomyces mutabilis	LOTUS Database	35616633
Streptomyces sindenensis	LOTUS Database	35616633
Streptomyces violascens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Phenoxazine
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Benzenoid
Pyrrolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Lactone
Cyclic ketone
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Non-ribosomal peptide/polyketide hybrids (C06770 )
Non-ribosomal peptides (C06770 )
Non-ribosomal peptide/polyketide hybrids (LMPK14000005 )
a small molecule (ACTINOMYCIN-D )

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	2.76	ALOGPS
logP	-0.097	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.52	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	355.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	326.17 m³·mol⁻¹	ChemAxon
Polarizability	129.36 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C06770

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2019

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid (NP0244489)

MOL for NP0244489 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D MOL for NP0244489 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D SDF for NP0244489 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D-SDF for NP0244489 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

PDB for NP0244489 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D PDB for NP0244489 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

SMILES for NP0244489 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

INCHI for NP0244489 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

Structure for NP0244489 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D Structure for NP0244489 (2-amino-n1,n9-bis({11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl})-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)