NP-MRD: Showing NP-Card for (6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione (NP0307421)

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Record Information

Version

2.0

Created at

2022-09-11 00:31:47 UTC

Updated at

2022-09-11 00:31:48 UTC

NP-MRD ID

NP0307421

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione

Description

SF-1902 A5, also known as SF-1902 A4A or globomycin, 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. (6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione is found in Streptomyces hygroscopicus. (6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione was first documented in 2011 (PMID: 21366318). Based on a literature review very few articles have been published on SF-1902 A5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112202312D          

 48 48  0  0  1  0            999 V2000
   -2.4256    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    4.1449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7992    3.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    4.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    4.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    6.0993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    6.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    6.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    7.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4528    7.7342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415    8.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    7.9270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    8.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    9.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    9.2496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2983   10.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   10.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    8.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    8.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    7.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    7.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7004    8.3127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4640    8.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    9.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414    9.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    6.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    6.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    6.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    5.6675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3822    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    5.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    5.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    5.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    5.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    4.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    3.8398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

109109  0  0  0  0  0  0  0  0999 V2000
    9.5068    3.6396   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332    2.1319   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2129    1.5111   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771    1.9908    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    1.4206   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533   -0.0695   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -0.6936   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -0.1699    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -0.7075    0.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7679    4.0035    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4111   -0.1678    1.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -0.5682   -0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0522   -2.0556    2.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -3.3620    2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -1.5841    2.1045 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 38 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 47  9  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  1
 13 67  1  0
 13 68  1  0
 16 69  1  0
 17 70  1  1
 23 76  1  0
 24 77  1  1
 25 78  1  0
 25 79  1  0
 26 80  1  0
 29 81  1  0
 30 82  1  6
 37 92  1  0
 38 93  1  6
 39 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 44103  1  0
 44104  1  0
 44105  1  0
 47106  1  1
 48107  1  0
 48108  1  0
 48109  1  0
 31 83  1  1
 32 84  1  0
 32 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 34 91  1  0
 18 71  1  1
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
M  END


  Mrv1652309112202312D          

 48 48  0  0  1  0            999 V2000
   -2.4256    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    4.1449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7992    3.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    4.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    4.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    6.0993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    6.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    6.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    7.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4528    7.7342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3415    8.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    7.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    7.9270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    8.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    9.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    9.2496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2983   10.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506   10.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    8.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    8.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    7.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    7.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7004    8.3127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4640    8.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    9.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2414    9.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    6.9901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    6.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    6.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    5.6675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3822    5.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    5.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    5.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    5.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    5.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    4.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    3.8398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0307421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC[C@H]1OC(=O)CN=C(O)[C@H](N=C(O)[C@@H](CO)N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C)[C@H](C)CC)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N5O9/c1-9-11-12-13-14-15-16-26-22(6)34(47)39(8)25(17-20(3)4)31(44)37-28(21(5)10-2)33(46)36-24(19-40)30(43)38-29(23(7)41)32(45)35-18-27(42)48-26/h20-26,28-29,40-41H,9-19H2,1-8H3,(H,35,45)(H,36,46)(H,37,44)(H,38,43)/t21-,22-,23+,24-,25+,26-,28+,29-/m1/s1

> <INCHI_KEY>
IPDAQEWYJLJGEJ-OSVRLIOUSA-N

> <FORMULA>
C34H61N5O9

> <MOLECULAR_WEIGHT>
683.888

> <EXACT_MASS>
683.446928564

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
76.18305348823912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione

> <JCHEM_LOGP>
4.882730237142827

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4631890840314514

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.894448414786219

> <JCHEM_PKA_STRONGEST_BASIC>
1.6203537128225571

> <JCHEM_POLAR_SURFACE_AREA>
217.42999999999998

> <JCHEM_REFRACTIVITY>
180.42940000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.528   5.427   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.194   6.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.860   5.427   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.527   6.197   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.807   5.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.141   6.197   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.474   5.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.808   6.197   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.808   7.737   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.359   7.217   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.416   8.434   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.876   8.387   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.282   9.707   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.128  11.385   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.345  12.328   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.771  11.745   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.137  13.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.712  14.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.504  15.963   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.494  13.494   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       5.355  14.797   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.147  16.323   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.722  16.906   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.365  17.266   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.157  18.792   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.374  19.735   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       7.790  16.683   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.998  15.157   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.780  14.214   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.423  14.574   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.641  15.517   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.066  14.934   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.433  17.043   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.651  17.986   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       9.631  13.048   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.413  12.105   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.988  12.688   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.621  10.579   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.047   9.996   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.264  10.939   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.056  12.465   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.690  10.356   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       7.404   9.636   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       5.978  10.219   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.612   8.110   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.037   7.527   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.394   7.168   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.635   5.647   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   47                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    9   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   96    0
END

View in JSmol

Synonyms

Value	Source
Glycine, N-(N-(N-(N-(N-(3-hydroxy-2-methyl-1-oxononyl)-N-methylleucyl)-L-alloisoleucyl)-L-seryl)-L-allothreonyl)-, rho-lactone	MeSH
SF-1902 a4a	MeSH
SF-1902 a4b	MeSH
Globomycin	MeSH

Chemical Formula

C₃₄H₆₁N₅O₉

Average Mass

683.8880 Da

Monoisotopic Mass

683.44693 Da

IUPAC Name

(6R,9R,12S,15S,18R,19R)-12-[(2R)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1S)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC[C@H]1OC(=O)CN=C(O)[C@H](N=C(O)[C@@H](CO)N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C)[C@H](C)CC)[C@H](C)O

InChI Identifier

InChI=1S/C34H61N5O9/c1-9-11-12-13-14-15-16-26-22(6)34(47)39(8)25(17-20(3)4)31(44)37-28(21(5)10-2)33(46)36-24(19-40)30(43)38-29(23(7)41)32(45)35-18-27(42)48-26/h20-26,28-29,40-41H,9-19H2,1-8H3,(H,35,45)(H,36,46)(H,37,44)(H,38,43)/t21-,22-,23+,24-,25+,26-,28+,29-/m1/s1

InChI Key

IPDAQEWYJLJGEJ-OSVRLIOUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces hygroscopicus	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
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	4.88	ChemAxon
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	1.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.43 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	180.43 m³·mol⁻¹	ChemAxon
Polarizability	76.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

443986

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

508501

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sarabia F, Chammaa S, Garcia-Ruiz C: Solid phase synthesis of globomycin and SF-1902 A5. J Org Chem. 2011 Apr 1;76(7):2132-44. doi: 10.1021/jo1025145. Epub 2011 Mar 2. [PubMed:21366318 ]
LOTUS database [Link]

Showing NP-Card for (6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione (NP0307421)

MOL for NP0307421 ((6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione)

3D MOL for NP0307421 ((6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione)

3D SDF for NP0307421 ((6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione)

3D-SDF for NP0307421 ((6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione)

PDB for NP0307421 ((6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione)

3D PDB for NP0307421 ((6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione)

SMILES for NP0307421 ((6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione)

INCHI for NP0307421 ((6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione)

Structure for NP0307421 ((6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione)

3D Structure for NP0307421 ((6r,9r,12s,15s,18r,19r)-12-[(2r)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-[(1s)-1-hydroxyethyl]-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-19-octyl-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13-tetraene-2,17-dione)