NP-MRD: Showing NP-Card for n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0301262)

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Record Information

Version

2.0

Created at

2022-09-10 14:06:26 UTC

Updated at

2022-09-10 14:06:26 UTC

NP-MRD ID

NP0301262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

Description

Neoantimycin 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. n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid is found in Streptomyces orinoci. n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid was first documented in 2018 (PMID: 30166552). Based on a literature review a small amount of articles have been published on Neoantimycin (PMID: 31619992) (PMID: 34822495) (PMID: 35747077) (PMID: 32165500).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216062D          

 50 52  0  0  1  0            999 V2000
    5.1858    7.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    8.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    7.8254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1177    8.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    7.0080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4656    7.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    5.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    5.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9922    4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1434    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    8.2498    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
  3  4  1  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
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 16 21  1  0  0  0  0
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 32 33  1  1  0  0  0
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 36 44  1  0  0  0  0
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 32 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
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    0.0447    4.8666    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    4.7778   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1980    5.4546    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7308   -4.8808   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -3.8545    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -0.9223    0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -1.7047    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
 26 28  1  0
 49  5  1  0
 21 16  1  0
 44 36  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  6
  4 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  6
 10 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  1
 13 68  1  0
 14 69  1  1
 15 70  1  0
 15 71  1  0
 17 72  1  0
 18 73  1  0
 19 74  1  0
 20 75  1  0
 21 76  1  0
 25 77  1  6
 32 85  1  1
 35 86  1  0
 37 87  1  0
 38 88  1  0
 39 89  1  0
 42 90  1  0
 43 91  1  0
 45 92  1  0
 46 93  1  1
 47 94  1  0
 47 95  1  0
 47 96  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
M  END


  Mrv1652309102216062D          

 50 52  0  0  1  0            999 V2000
    5.1858    7.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    8.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    7.8254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1177    8.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    7.0080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4656    7.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    5.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    5.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9922    4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400    8.2498    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
  3  4  1  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  4  0  0  0
 40 44  2  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 32 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0301262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@@H](OC(=O)[C@@H](N=C(O)C2=CC=CC(N=CO)=C2O)[C@H](C)OC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N2O12/c1-8-20(4)29-34(45)47-21(5)26(38-31(42)23-15-12-16-24(27(23)40)37-18-39)32(43)49-28(19(2)3)33(44)48-25(17-22-13-10-9-11-14-22)30(41)36(6,7)35(46)50-29/h9-16,18-21,25-26,28-30,40-41H,8,17H2,1-7H3,(H,37,39)(H,38,42)/t20-,21-,25+,26-,28-,29-,30-/m0/s1

> <INCHI_KEY>
JIJATTFJYJZEBT-MDDNAQDNSA-N

> <FORMULA>
C36H46N2O12

> <MOLECULAR_WEIGHT>
698.766

> <EXACT_MASS>
698.305074929

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.21035052782509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid

> <JCHEM_LOGP>
7.868252496666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.367226323438558

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.287804174281769

> <JCHEM_PKA_STRONGEST_BASIC>
0.12881028039922826

> <JCHEM_POLAR_SURFACE_AREA>
210.83999999999995

> <JCHEM_REFRACTIVITY>
179.6284000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       9.680  14.248   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.463  15.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.037  14.607   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.820  15.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.829  13.082   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.336  13.402   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.106  12.068   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.637  11.907   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.075  10.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.615  10.955   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.152   9.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.319   8.441   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.334  11.550   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.000   9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -5.335  10.780   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.301  15.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   40   36   45                                                  
CONECT   45   44                                                            
CONECT   46   32   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48    5   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆N₂O₁₂

Average Mass

698.7660 Da

Monoisotopic Mass

698.30507 Da

IUPAC Name

N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3-(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid

Traditional Name

N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@@H](CC2=CC=CC=C2)OC(=O)[C@@H](OC(=O)[C@@H](N=C(O)C2=CC=CC(N=CO)=C2O)[C@H](C)OC1=O)C(C)C

InChI Identifier

InChI=1S/C36H46N2O12/c1-8-20(4)29-34(45)47-21(5)26(38-31(42)23-15-12-16-24(27(23)40)37-18-39)32(43)49-28(19(2)3)33(44)48-25(17-22-13-10-9-11-14-22)30(41)36(6,7)35(46)50-29/h9-16,18-21,25-26,28-30,40-41H,8,17H2,1-7H3,(H,37,39)(H,38,42)/t20-,21-,25+,26-,28-,29-,30-/m0/s1

InChI Key

JIJATTFJYJZEBT-MDDNAQDNSA-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 orinoci	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
N-acyl-alpha amino acid or derivatives
Macrolide
Macrolactam
Tetracarboxylic acid or derivatives
Alpha-amino acid ester
Acylaminobenzoic acid or derivatives
Salicylic acid or derivatives
Salicylamide
Alpha-amino acid or derivatives
Anilide
Benzoic acid or derivatives
Benzamide
Benzoyl
N-arylamide
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxamide group
Carboxylic acid ester
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	7.87	ChemAxon
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	179.63 m³·mol⁻¹	ChemAxon
Polarizability	70.21 Å³	ChemAxon
Number of Rings	3	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

30825038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73349132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Awakawa T, Fujioka T, Zhang L, Hoshino S, Hu Z, Hashimoto J, Kozone I, Ikeda H, Shin-Ya K, Liu W, Abe I: Reprogramming of the antimycin NRPS-PKS assembly lines inspired by gene evolution. Nat Commun. 2018 Aug 30;9(1):3534. doi: 10.1038/s41467-018-05877-z. [PubMed:30166552 ]
Liu L, Zhu H, Wu W, Shen Y, Lin X, Wu Y, Liu L, Tang J, Zhou Y, Sun F, Lin HW: Neoantimycin F, a Streptomyces-Derived Natural Product Induces Mitochondria-Related Apoptotic Death in Human Non-Small Cell Lung Cancer Cells. Front Pharmacol. 2019 Sep 18;10:1042. doi: 10.3389/fphar.2019.01042. eCollection 2019. [PubMed:31619992 ]
Guo Z, Ma S, Khan S, Zhu H, Zhang B, Zhang S, Jiao R: Zhaoshumycins A and B, Two Unprecedented Antimycin-Type Depsipeptides Produced by the Marine-Derived Streptomyces sp. ITBB-ZKa6. Mar Drugs. 2021 Nov 5;19(11):624. doi: 10.3390/md19110624. [PubMed:34822495 ]
Lin X, Chai L, Zhu HR, Zhou Y, Shen Y, Chen KH, Sun F, Liu BM, Xu SH, Lin HW: Applying molecular networking for targeted isolation of depsipeptides. RSC Adv. 2021 Jan 13;11(5):2774-2782. doi: 10.1039/d0ra09388b. eCollection 2021 Jan 11. [PubMed:35747077 ]
Shen Y, Sun F, Zhang L, Cheng Y, Zhu H, Wang SP, Jiao WH, Leadlay PF, Zhou Y, Lin HW: Biosynthesis of depsipeptides with a 3-hydroxybenzoate moiety and selective anticancer activities involves a chorismatase. J Biol Chem. 2020 Apr 17;295(16):5509-5518. doi: 10.1074/jbc.RA119.010922. Epub 2020 Mar 12. [PubMed:32165500 ]
LOTUS database [Link]

Showing NP-Card for n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0301262)

MOL for NP0301262 (n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D MOL for NP0301262 (n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D SDF for NP0301262 (n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D-SDF for NP0301262 (n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

PDB for NP0301262 (n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D PDB for NP0301262 (n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

SMILES for NP0301262 (n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

INCHI for NP0301262 (n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

Structure for NP0301262 (n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)

3D Structure for NP0301262 (n-[(3s,6s,7s,10s,14r,15r)-15-benzyl-10-[(2s)-butan-2-yl]-14-hydroxy-3-isopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)