NP-MRD: Showing NP-Card for Destomycin C (NP0003630)

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Record Information

Version

2.0

Created at

2020-12-09 00:49:33 UTC

Updated at

2021-07-15 16:46:56 UTC

NP-MRD ID

NP0003630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Destomycin C

Provided By

NPAtlas

Description

(2S,3'R,3aR,4S,4'S,5'R,6S,6'R,7S,7aR)-6'-[(1R)-1-amino-2-hydroxyethyl]-4-{[(2R,3S,5S,6R)-2,6-dihydroxy-3,5-bis(methylamino)cyclohexyl]oxy}-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol belongs to the class of organic compounds known as 2-deoxystreptamine aminoglycosides. These are aminoglycosides containing the 2-deoxystreptamine (1,3-diaminocyclohexane-4,5,6-triol) core. Destomycin C is found in Streptomyces rimofaciens and Streptomyces rimofaciens n. sp.. Destomycin C was first documented in 1975 (PMID: 1126870). Based on a literature review very few articles have been published on (2S,3'R,3aR,4S,4'S,5'R,6S,6'R,7S,7aR)-6'-[(1R)-1-amino-2-hydroxyethyl]-4-{[(2R,3S,5S,6R)-2,6-dihydroxy-3,5-bis(methylamino)cyclohexyl]oxy}-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

 76 79  0  0  0  0            999 V2000
   -6.9252   -0.6056   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    0.2936    0.0521 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6901   -0.1922   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2499   -0.1994   -1.4333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5265    1.1092   -1.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2783    1.0683   -3.1972 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4986    1.0299   -3.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.0633   -1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640    2.3347   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    0.4319    0.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3870    0.8623    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.1891    1.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8331   -0.2673    3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.0336    3.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7309   -2.3219    4.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0530   -2.9442    2.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -1.4141    3.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2426   -1.7821    4.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.1990    2.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9549   -0.4664    1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.6259    0.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2287   -0.9273    0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    0.0154    1.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7239    0.5489   -0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.0181   -0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3474    1.4154   -1.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7196    1.9133   -1.9867 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.4616    2.5533   -2.3704 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8213    2.8550   -3.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465    0.1456    0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3002    0.5650   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.3197   -0.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6874   -1.8039   -1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -1.6988   -0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2463   -2.9392    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    0.6440    0.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8121    0.0974    2.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674   -0.9244   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3922   -1.5224   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361   -0.0892   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.2480   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.2392    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -0.3524   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -1.0093   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    1.9863   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.2605   -3.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.4995   -3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.0595   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.4313   -4.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.4506   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181    2.9816   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -0.6811    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -1.1195    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.4990    4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.0165    4.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -2.1292    4.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.9000    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.2023    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -2.0666    4.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.6862    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.0146    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.9947    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    0.5699   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    2.8619   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    2.1064   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    3.4508   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    2.3139   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    2.0567   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    0.3878    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.3712    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -1.8346    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -2.0408   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -1.8205   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -3.6825   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.7133    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    0.7684    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 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
 10 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36  3  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 34 21  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  1  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  6  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  6  0  0  0
  9 51  1  0  0  0  0
 10 52  1  6  0  0  0
 12 53  1  6  0  0  0
 14 54  1  1  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  6  0  0  0
 18 59  1  0  0  0  0
 19 60  1  1  0  0  0
 23 61  1  6  0  0  0
 25 62  1  1  0  0  0
 26 63  1  6  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  1  0  0  0
 31 70  1  0  0  0  0
 32 71  1  1  0  0  0
 33 72  1  0  0  0  0
 34 73  1  6  0  0  0
 35 74  1  0  0  0  0
 36 75  1  1  0  0  0
 37 76  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -6.9252   -0.6056   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    0.2936    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -0.1922   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2499   -0.1994   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.1092   -1.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2783    1.0683   -3.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    1.0299   -3.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.0633   -1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640    2.3347   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    0.4319    0.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3870    0.8623    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.1891    1.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8331   -0.2673    3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.0336    3.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7309   -2.3219    4.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -2.9442    2.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -1.4141    3.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2426   -1.7821    4.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.1990    2.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9549   -0.4664    1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.6259    0.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2287   -0.9273    0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    0.0154    1.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7239    0.5489   -0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.0181   -0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3474    1.4154   -1.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7196    1.9133   -1.9867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    2.5533   -2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.8550   -3.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465    0.1456    0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3002    0.5650   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.3197   -0.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6874   -1.8039   -1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -1.6988   -0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2463   -2.9392    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    0.6440    0.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8121    0.0974    2.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674   -0.9244   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3922   -1.5224   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361   -0.0892   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.2480   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.2392    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -0.3524   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -1.0093   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    1.9863   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.2605   -3.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.4995   -3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.0595   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6040   -2.1292    4.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.9000    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.2023    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -2.0666    4.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.6862    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.0146    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.9947    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    0.5699   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    2.8619   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    2.1064   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    3.4508   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    2.3139   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    2.0567   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    0.3878    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.3712    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -1.8346    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -2.0408   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -1.8205   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -3.6825   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.7133    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    0.7684    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 36  3  1  0
 23 12  1  0
 23 19  1  0
 34 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  1
  4 43  1  0
  4 44  1  0
  5 45  1  6
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  6
  9 51  1  0
 10 52  1  6
 12 53  1  6
 14 54  1  1
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  6
 18 59  1  0
 19 60  1  1
 23 61  1  6
 25 62  1  1
 26 63  1  6
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  1
 31 70  1  0
 32 71  1  1
 33 72  1  0
 34 73  1  6
 35 74  1  0
 36 75  1  1
 37 76  1  0
M  END


  Mrv1652307012117103D          

 76 79  0  0  0  0            999 V2000
   -6.9252   -0.6056   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    0.2936    0.0521 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6901   -0.1922   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2499   -0.1994   -1.4333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5265    1.1092   -1.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2783    1.0683   -3.1972 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4986    1.0299   -3.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.0633   -1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640    2.3347   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    0.4319    0.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3870    0.8623    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.1891    1.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8331   -0.2673    3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.0336    3.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7309   -2.3219    4.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0530   -2.9442    2.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -1.4141    3.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2426   -1.7821    4.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.1990    2.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9549   -0.4664    1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.6259    0.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2287   -0.9273    0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    0.0154    1.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7239    0.5489   -0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.0181   -0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3474    1.4154   -1.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7196    1.9133   -1.9867 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.4616    2.5533   -2.3704 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8213    2.8550   -3.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465    0.1456    0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3002    0.5650   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.3197   -0.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6874   -1.8039   -1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -1.6988   -0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2463   -2.9392    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    0.6440    0.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8121    0.0974    2.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674   -0.9244   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3922   -1.5224   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361   -0.0892   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.2480   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.2392    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -0.3524   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -1.0093   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    1.9863   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.2605   -3.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.4995   -3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.0595   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.4313   -4.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.4506   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181    2.9816   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -0.6811    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -1.1195    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.4990    4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.0165    4.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -2.1292    4.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.9000    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.2023    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -2.0666    4.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.6862    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.0146    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.9947    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    0.5699   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    2.8619   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    2.1064   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    3.4508   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    2.3139   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    2.0567   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    0.3878    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.3712    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -1.8346    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -2.0408   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -1.8205   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -3.6825   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.7133    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    0.7684    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 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
 10 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36  3  1  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 34 21  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  1  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  6  0  0  0
  6 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  6  0  0  0
  9 51  1  0  0  0  0
 10 52  1  6  0  0  0
 12 53  1  6  0  0  0
 14 54  1  1  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  6  0  0  0
 18 59  1  0  0  0  0
 19 60  1  1  0  0  0
 23 61  1  6  0  0  0
 25 62  1  1  0  0  0
 26 63  1  6  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  1  0  0  0
 31 70  1  0  0  0  0
 32 71  1  1  0  0  0
 33 72  1  0  0  0  0
 34 73  1  6  0  0  0
 35 74  1  0  0  0  0
 36 75  1  1  0  0  0
 37 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])[H])[C@@]1([H])O[C@@]2(O[C@]3([H])[C@]([H])(O2)[C@@]([H])(O[H])[C@@]([H])(O[C@@]3([H])OC2([H])[C@]([H])(O[H])[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])[C@]([H])(N([H])C([H])([H])[H])[C@@]2([H])O[H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H39N3O13/c1-23-7-3-8(24-2)11(28)16(10(7)27)34-20-18-17(12(29)9(5-26)33-20)36-21(37-18)19(32)14(31)13(30)15(35-21)6(22)4-25/h6-20,23-32H,3-5,22H2,1-2H3/t6-,7+,8+,9+,10-,11-,12+,13-,14+,15-,17-,18-,19-,20+,21+/m1/s1

> <INCHI_KEY>
XQRJFJIKNNEPNI-UNGVYMPWSA-N

> <FORMULA>
C21H39N3O13

> <MOLECULAR_WEIGHT>
541.551

> <EXACT_MASS>
541.248288328

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.350991160177685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3'R,3aR,4S,4'S,5'R,6S,6'R,7S,7aR)-6'-[(1R)-1-amino-2-hydroxyethyl]-4-{[(2R,3S,5S,6R)-2,6-dihydroxy-3,5-bis(methylamino)cyclohexyl]oxy}-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-5.939258699000001

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
12.70029453457202

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.406308258457544

> <JCHEM_PKA_STRONGEST_BASIC>
9.602559524470625

> <JCHEM_POLAR_SURFACE_AREA>
258.07

> <JCHEM_REFRACTIVITY>
118.8284

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3'R,3aR,4S,4'S,5'R,6S,6'R,7S,7aR)-6'-[(1R)-1-amino-2-hydroxyethyl]-4-{[(2R,3S,5S,6R)-2,6-dihydroxy-3,5-bis(methylamino)cyclohexyl]oxy}-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -6.9252   -0.6056   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    0.2936    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -0.1922   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2499   -0.1994   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.1092   -1.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2783    1.0683   -3.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    1.0299   -3.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.0633   -1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640    2.3347   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    0.4319    0.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3870    0.8623    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.1891    1.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8331   -0.2673    3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.0336    3.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7309   -2.3219    4.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -2.9442    2.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -1.4141    3.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2426   -1.7821    4.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.1990    2.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9549   -0.4664    1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.6259    0.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2287   -0.9273    0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    0.0154    1.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7239    0.5489   -0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.0181   -0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3474    1.4154   -1.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7196    1.9133   -1.9867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    2.5533   -2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.8550   -3.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465    0.1456    0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3002    0.5650   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.3197   -0.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6874   -1.8039   -1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -1.6988   -0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2463   -2.9392    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    0.6440    0.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8121    0.0974    2.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674   -0.9244   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3922   -1.5224   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361   -0.0892   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.2480   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.2392    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -0.3524   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -1.0093   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    1.9863   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.2605   -3.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.4995   -3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.0595   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.4313   -4.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.4506   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181    2.9816   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -0.6811    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -1.1195    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.4990    4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.0165    4.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -2.1292    4.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.9000    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.2023    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -2.0666    4.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.6862    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.0146    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.9947    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    0.5699   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    2.8619   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    2.1064   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    3.4508   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    2.3139   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    2.0567   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    0.3878    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.3712    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -1.8346    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -2.0408   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -1.8205   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -3.6825   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.7133    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    0.7684    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 36  3  1  0
 23 12  1  0
 23 19  1  0
 34 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  1
  4 43  1  0
  4 44  1  0
  5 45  1  6
  6 46  1  0
  7 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  6
  9 51  1  0
 10 52  1  6
 12 53  1  6
 14 54  1  1
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  6
 18 59  1  0
 19 60  1  1
 23 61  1  6
 25 62  1  1
 26 63  1  6
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  1
 31 70  1  0
 32 71  1  1
 33 72  1  0
 34 73  1  6
 35 74  1  0
 36 75  1  1
 37 76  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.925  -0.606  -0.669  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.057   0.294   0.052  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.690  -0.192  -0.003  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.250  -0.199  -1.433  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.527   1.109  -1.763  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.278   1.068  -3.197  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.499   1.030  -3.956  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.197   1.063  -1.040  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.664   2.335  -0.929  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.352   0.432   0.315  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.387   0.862   1.220  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.616  -0.189   1.718  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.833  -0.267   3.055  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.003  -1.034   3.802  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.731  -2.322   4.150  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.053  -2.944   2.939  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.294  -1.414   3.145  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.243  -1.782   4.077  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.801  -0.199   2.380  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.955  -0.466   1.674  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.594  -0.626   0.333  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.229  -0.927   0.350  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.787   0.015   1.278  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.724   0.549  -0.385  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.013   1.018  -0.469  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.347   1.415  -1.898  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.720   1.913  -1.987  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.462   2.553  -2.370  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.821   2.855  -3.673  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.046   0.146   0.153  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.300   0.565  -0.348  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.886  -1.320  -0.077  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.687  -1.804  -1.105  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.434  -1.699  -0.266  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.246  -2.939   0.315  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.768   0.644   0.860  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.812   0.097   2.142  0.00  0.00           O+0
HETATM   38  H   UNK     0      -7.767  -0.924  -0.011  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.392  -1.522  -1.029  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.336  -0.089  -1.551  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.123   1.248  -0.355  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.644  -1.239   0.365  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.114  -0.352  -2.106  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.507  -1.009  -1.607  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.113   1.986  -1.466  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.651   0.261  -3.398  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.352   1.500  -3.441  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.754  -0.060  -4.098  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.329   1.431  -4.960  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.515   0.451  -1.696  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.418   2.982  -1.043  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.251  -0.681   0.223  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.995  -1.119   1.246  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.243  -0.499   4.743  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.000  -3.017   4.655  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.604  -2.129   4.785  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.012  -2.900   2.727  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.071  -2.202   2.403  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.796  -2.067   4.924  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.890   0.686   3.039  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.926   1.015   0.774  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.026   1.995   0.103  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.185   0.570  -2.595  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.768   2.862  -1.532  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.881   2.106  -3.010  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.736   3.451  -1.744  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.398   2.314  -2.242  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.120   2.057  -4.186  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.095   0.388   1.255  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.979   0.371   0.330  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.240  -1.835   0.851  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.603  -2.041  -0.796  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.172  -1.821  -1.338  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.483  -3.683  -0.286  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.020   1.713   0.832  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.667   0.768   2.846  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41                                                  
CONECT    3    2    4   36   42                                             
CONECT    4    3    5   43   44                                             
CONECT    5    4    6    8   45                                             
CONECT    6    5    7   46                                                  
CONECT    7    6   47   48   49                                             
CONECT    8    5    9   10   50                                             
CONECT    9    8   51                                                       
CONECT   10    8   11   36   52                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   23   53                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   17   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   15   57                                                       
CONECT   17   14   18   19   58                                             
CONECT   18   17   59                                                       
CONECT   19   17   20   23   60                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24   34                                             
CONECT   22   21   23                                                       
CONECT   23   22   12   19   61                                             
CONECT   24   21   25                                                       
CONECT   25   24   26   30   62                                             
CONECT   26   25   27   28   63                                             
CONECT   27   26   64   65                                                  
CONECT   28   26   29   66   67                                             
CONECT   29   28   68                                                       
CONECT   30   25   31   32   69                                             
CONECT   31   30   70                                                       
CONECT   32   30   33   34   71                                             
CONECT   33   32   72                                                       
CONECT   34   32   35   21   73                                             
CONECT   35   34   74                                                       
CONECT   36   10   37    3   75                                             
CONECT   37   36   76                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
   -6.9252   -0.6056   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    0.2936    0.0521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -0.1922   -0.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2499   -0.1994   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265    1.1092   -1.7629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2783    1.0683   -3.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    1.0299   -3.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972    1.0633   -1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6640    2.3347   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    0.4319    0.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3870    0.8623    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.1891    1.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8331   -0.2673    3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -1.0336    3.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7309   -2.3219    4.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -2.9442    2.9391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -1.4141    3.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2426   -1.7821    4.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012   -0.1990    2.3795 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9549   -0.4664    1.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.6259    0.3333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2287   -0.9273    0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7872    0.0154    1.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7239    0.5489   -0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.0181   -0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3474    1.4154   -1.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7196    1.9133   -1.9867 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    2.5533   -2.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    2.8550   -3.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465    0.1456    0.1532 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3002    0.5650   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860   -1.3197   -0.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6874   -1.8039   -1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340   -1.6988   -0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2463   -2.9392    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677    0.6440    0.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8121    0.0974    2.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7674   -0.9244   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3922   -1.5224   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3361   -0.0892   -1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.2480   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -1.2392    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -0.3524   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066   -1.0093   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    1.9863   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.2605   -3.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.4995   -3.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541   -0.0595   -4.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    1.4313   -4.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.4506   -1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181    2.9816   -1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -0.6811    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -1.1195    1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -0.4990    4.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -3.0165    4.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -2.1292    4.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.9000    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -2.2023    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -2.0666    4.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.6862    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.0146    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.9947    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    0.5699   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    2.8619   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    2.1064   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    3.4508   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    2.3139   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    2.0567   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    0.3878    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.3712    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -1.8346    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -2.0408   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -1.8205   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -3.6825   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    1.7133    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668    0.7684    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
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 12 13  1  0
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 15 16  1  0
 14 17  1  0
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 19 20  1  0
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 22 23  1  0
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 32 33  1  0
 32 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 36  3  1  0
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 23 19  1  0
 34 21  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  1
  4 43  1  0
  4 44  1  0
  5 45  1  6
  6 46  1  0
  7 47  1  0
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  7 49  1  0
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 34 73  1  6
 35 74  1  0
 36 75  1  1
 37 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₃₉N₃O₁₃

Average Mass

541.5510 Da

Monoisotopic Mass

541.24829 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H]1C[C@H](NC)[C@@H](O)C(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]3O[C@@]4(O[C@@H]23)O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O

InChI Identifier

InChI=1S/C21H39N3O13/c1-23-7-3-8(24-2)11(28)16(10(7)27)34-20-18-17(12(29)9(5-26)33-20)36-21(37-18)19(32)14(31)13(30)15(35-21)6(22)4-25/h6-20,23-32H,3-5,22H2,1-2H3/t6-,7+,8+,9+,10-,11-,12+,13-,14+,15-,17-,18-,19-,20+,21+/m1/s1

InChI Key

XQRJFJIKNNEPNI-UNGVYMPWSA-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 rimofaciens	NPAtlas	1126870
Streptomyces rimofaciens n. sp.	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-deoxystreptamine aminoglycosides. These are aminoglycosides containing the 2-deoxystreptamine (1,3-diaminocyclohexane-4,5,6-triol) core.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

2-deoxystreptamine aminoglycosides

Alternative Parents

Substituents

2-deoxystreptamine aminoglycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Dioxolopyran
Aminocyclitol or derivatives
Ortho ester
Cyclohexylamine
Cyclohexanol
Carboxylic acid orthoester
Oxane
Cyclitol or derivatives
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Orthocarboxylic acid derivative
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Secondary aliphatic amine
Acetal
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-2.4	ALOGPS
logP	-5.9	ChemAxon
logS	-0.54	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	258.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.83 m³·mol⁻¹	ChemAxon
Polarizability	53.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021164

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589185

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shimura M, Sekizawa Y, Iinuma K, Naganawa H, Kondo S: Destomycin C, a new member of destomycin family antibiotics. J Antibiot (Tokyo). 1975 Jan;28(1):83-4. doi: 10.7164/antibiotics.28.83. [PubMed:1126870 ]

Showing NP-Card for Destomycin C (NP0003630)

MOL for NP0003630 (Destomycin C)

3D MOL for NP0003630 (Destomycin C)

3D SDF for NP0003630 (Destomycin C)

3D-SDF for NP0003630 (Destomycin C)

PDB for NP0003630 (Destomycin C)

3D PDB for NP0003630 (Destomycin C)

SMILES for NP0003630 (Destomycin C)

INCHI for NP0003630 (Destomycin C)

Structure for NP0003630 (Destomycin C)

3D Structure for NP0003630 (Destomycin C)