NP-MRD: Showing NP-Card for n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0312077)

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Record Information

Version

2.0

Created at

2022-09-11 08:32:56 UTC

Updated at

2022-09-11 08:32:56 UTC

NP-MRD ID

NP0312077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

N-[(7R,10S,15R)-15-benzyl-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3,10-bis(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid 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-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-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. Based on a literature review very few articles have been published on N-[(7R,10S,15R)-15-benzyl-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3,10-bis(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210322D          

 49 51  0  0  1  0            999 V2000
    1.3673    8.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    7.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    6.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    6.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    5.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    6.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    5.6476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    5.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    5.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1875    8.7558    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
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  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
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  9  8  1  4  0  0  0
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 47 48  1  0  0  0  0
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 48 49  2  0  0  0  0
M  END

     RDKit          3D

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 23 68  1  0
 23 69  1  0
 27 70  1  6
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  1
 38 85  1  0
 39 86  1  1
 40 87  1  0
 40 88  1  0
 42 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
M  END


  Mrv1652309112210322D          

 49 51  0  0  1  0            999 V2000
    1.3673    8.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    7.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122    6.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    6.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379    5.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    6.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    5.6476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    5.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656    5.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451    2.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    2.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    3.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    2.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    3.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    4.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190    6.1675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4481    5.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713    6.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    5.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    6.8654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1508    6.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621    5.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    7.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600    7.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    8.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    8.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759    9.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260    9.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    8.6198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8737    9.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    9.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   10.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   10.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   10.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058    9.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    9.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    8.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    8.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875    8.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 16 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0312077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1OC(=O)C(N=C(O)C2=CC=CC(N=CO)=C2O)[C@@H](C)OC(=O)[C@@H](OC(=O)C(C)(C)C(O)[C@@H](CC2=CC=CC=C2)OC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H44N2O12/c1-18(2)27-33(44)47-24(16-21-12-9-8-10-13-21)29(40)35(6,7)34(45)49-28(19(3)4)32(43)46-20(5)25(31(42)48-27)37-30(41)22-14-11-15-23(26(22)39)36-17-38/h8-15,17-20,24-25,27-29,39-40H,16H2,1-7H3,(H,36,38)(H,37,41)/t20-,24-,25?,27?,28+,29?/m1/s1

> <INCHI_KEY>
SVFSHXNTOKYNKD-QKGIMTPBSA-N

> <FORMULA>
C35H44N2O12

> <MOLECULAR_WEIGHT>
684.739

> <EXACT_MASS>
684.289424865

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.67474182274395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
7.423683831666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.396641908529467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2877943759876245

> <JCHEM_PKA_STRONGEST_BASIC>
0.1062010497210758

> <JCHEM_POLAR_SURFACE_AREA>
210.83999999999997

> <JCHEM_REFRACTIVITY>
175.02739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(7R,10S,15R)-15-benzyl-14-hydroxy-3,10-diisopropyl-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                                 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       2.552  15.922   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.141  14.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.220  13.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.650  14.052   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.516  12.779   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.573  11.562   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.004  10.083   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.876  12.082   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.876  10.542   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.458   9.772   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.989   9.611   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.458   8.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.876   7.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.876   5.922   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.458   5.152   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.791   5.922   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.125   5.152   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.459   5.922   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.792   5.152   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.791   7.462   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.125   8.232   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.462  11.513   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.703   9.992   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.680  12.456   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.105  11.873   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.313  10.347   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.323  12.815   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.748  12.233   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.966  13.175   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.956  10.707   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.115  14.341   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.690  14.924   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.472  13.981   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.482  16.450   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.021  16.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.808  17.955   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.056  17.033   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.848  18.559   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.839  16.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.631  17.616   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.206  18.199   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.002  19.725   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.428  20.308   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.645  19.365   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.437  17.839   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.012  17.256   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.413  16.673   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.804  15.730   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.217  16.344   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   12   21                                                  
CONECT   21   20                                                            
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   39   48                                                       
CONECT   48   47    4   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Value	Source
N-[(7R,10S,15R)-15-Benzyl-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-3,10-bis(propan-2-yl)-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₃₅H₄₄N₂O₁₂

Average Mass

684.7390 Da

Monoisotopic Mass

684.28942 Da

IUPAC Name

Traditional Name

N-[(7R,10S,15R)-15-benzyl-14-hydroxy-3,10-diisopropyl-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)C1OC(=O)C(N=C(O)C2=CC=CC(N=CO)=C2O)[C@@H](C)OC(=O)[C@@H](OC(=O)C(C)(C)C(O)[C@@H](CC2=CC=CC=C2)OC1=O)C(C)C

InChI Identifier

InChI=1S/C35H44N2O12/c1-18(2)27-33(44)47-24(16-21-12-9-8-10-13-21)29(40)35(6,7)34(45)49-28(19(3)4)32(43)46-20(5)25(31(42)48-27)37-30(41)22-14-11-15-23(26(22)39)36-17-38/h8-15,17-20,24-25,27-29,39-40H,16H2,1-7H3,(H,36,38)(H,37,41)/t20-,24-,25?,27?,28+,29?/m1/s1

InChI Key

SVFSHXNTOKYNKD-QKGIMTPBSA-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
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	7.42	ChemAxon
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	0.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	210.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	175.03 m³·mol⁻¹	ChemAxon
Polarizability	70.67 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162859849

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid (NP0312077)

MOL for NP0312077 (n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-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 NP0312077 (n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-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 NP0312077 (n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-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 NP0312077 (n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-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 NP0312077 (n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-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 NP0312077 (n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-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 NP0312077 (n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-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 NP0312077 (n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-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 NP0312077 (n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-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 NP0312077 (n-[(7r,10s,15r)-15-benzyl-14-hydroxy-3,10-diisopropyl-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadecan-6-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzenecarboximidic acid)