NP-MRD: Showing NP-Card for n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid (NP0189088)

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Record Information

Version

2.0

Created at

2022-09-04 05:31:11 UTC

Updated at

2022-09-04 05:31:11 UTC

NP-MRD ID

NP0189088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid

Description

Ansatrienin A, also known as mycotrienin I, belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid is found in Streptomyces rishiriensis. n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid was first documented in 1992 (PMID: 1597409). Based on a literature review a small amount of articles have been published on Ansatrienin A (PMID: 10973220) (PMID: 10858310) (PMID: 8201312).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207312D          

 46 48  0  0  1  0            999 V2000
    7.5338    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541   -2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656   -3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819   -4.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5706   -4.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3655   -4.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542   -5.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716   -3.8783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9829   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665   -3.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9553   -4.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7491   -5.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3399   -3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1337   -4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8468    0.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -2.4428    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  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  3 44  1  0  0  0  0
 40 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END

     RDKit          3D

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  7 54  1  0
  6 53  1  0
  5 52  1  0
  4 51  1  0
 15 60  1  6
 16 61  1  0
 16 62  1  0
 16 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
M  END


  Mrv1652309042207312D          

 46 48  0  0  1  0            999 V2000
    7.5338    1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    1.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5333   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541   -2.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656   -3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9819   -4.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5706   -4.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3655   -4.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9542   -5.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716   -3.8783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9829   -3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3665   -3.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9553   -4.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7491   -5.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7501   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9563   -3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7512   -2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3399   -3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1337   -4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3389   -4.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226   -4.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149   -5.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073   -5.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7224   -5.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -5.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -4.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -3.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155   -3.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986   -2.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7649   -0.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -2.4428    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  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 11 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 40 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0189088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(O)=NC2=CC(=O)C=C(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\C=C/1)OC(=O)[C@@H](C)N=C(O)C1CCCCC1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5-,12-7-,18-11-,23-14-/t24?,25-,29?,31?,33?/m1/s1

> <INCHI_KEY>
WWUVMHRJRCRFSL-XLKWELGCSA-N

> <FORMULA>
C36H48N2O8

> <MOLECULAR_WEIGHT>
636.786

> <EXACT_MASS>
636.341066514

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.45067846490385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-1-{[(6Z,8Z,10Z,16Z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid

> <JCHEM_LOGP>
5.909089286333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.761922824200346

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.935254669410757

> <JCHEM_PKA_STRONGEST_BASIC>
1.7987286712329453

> <JCHEM_POLAR_SURFACE_AREA>
155.08

> <JCHEM_REFRACTIVITY>
182.20570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-1-{[(6Z,8Z,10Z,16Z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      14.063   3.086   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.767   2.254   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.839   0.716   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.370   0.558   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.788  -0.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.964  -1.039   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.795  -2.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.208  -3.819   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.164  -5.358   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.669  -6.817   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.766  -8.064   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.865  -9.143   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.349  -8.731   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.448  -9.809   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.734  -7.239   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.635  -6.161   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      21.218  -6.827   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      22.316  -7.906   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.932  -9.397   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.800  -7.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.185  -6.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.669  -5.590   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.768  -6.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.383  -8.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.899  -8.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.536  -8.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.268 -10.345   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.087  -9.512   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.387 -11.022   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.548  -9.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.390 -11.116   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.057  -9.199   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.746  -8.392   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.731  -7.234   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.102  -5.828   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.562  -5.785   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.830  -4.430   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.291  -4.386   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.637  -3.118   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.177  -3.162   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.894  -1.416   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       9.973  -0.317   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.047   0.914   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.328   0.416   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.909  -4.517   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.448  -4.560   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3                                                       
CONECT   45   40   35   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
Mycotrienin I	MeSH

Chemical Formula

C₃₆H₄₈N₂O₈

Average Mass

636.7860 Da

Monoisotopic Mass

636.34107 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1CC(O)=NC2=CC(=O)C=C(CC\C=C(C)/C(O)C(C)C(C\C=C/C=C\C=C/1)OC(=O)[C@@H](C)N=C(O)C1CCCCC1)C2=O

InChI Identifier

InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5-,12-7-,18-11-,23-14-/t24?,25-,29?,31?,33?/m1/s1

InChI Key

WWUVMHRJRCRFSL-XLKWELGCSA-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 rishiriensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alanine or derivatives
Alpha-amino acid or derivatives
Vinylogous amide
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Cyclic ketone
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00000339

Chemspider ID

21243692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6447674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cropp TA, Wilson DJ, Reynolds KA: Identification of a cyclohexylcarbonyl CoA biosynthetic gene cluster and application in the production of doramectin. Nat Biotechnol. 2000 Sep;18(9):980-3. doi: 10.1038/79479. [PubMed:10973220 ]
Patton SM, Cropp TA, Reynolds KA: A novel delta(3),delta(2)-enoyl-CoA isomerase involved in the biosynthesis of the cyclohexanecarboxylic acid-derived moiety of the polyketide ansatrienin A. Biochemistry. 2000 Jun 27;39(25):7595-604. doi: 10.1021/bi0005714. [PubMed:10858310 ]
Moore BS, Floss HG: Biosynthetic studies on the origin of the cyclohexanecarboxylic acid moiety of ansatrienin A and omega-cyclohexyl fatty acids. J Nat Prod. 1994 Mar;57(3):382-6. doi: 10.1021/np50105a008. [PubMed:8201312 ]
Reynolds KA, Wang P, Fox KM, Speedie MK, Lam Y, Floss HG: Purification and characterization of a novel enoyl coenzyme A reductase from Streptomyces collinus. J Bacteriol. 1992 Jun;174(12):3850-4. doi: 10.1128/jb.174.12.3850-3854.1992. [PubMed:1597409 ]
LOTUS database [Link]

Showing NP-Card for n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid (NP0189088)

MOL for NP0189088 (n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid)

3D MOL for NP0189088 (n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid)

3D SDF for NP0189088 (n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid)

3D-SDF for NP0189088 (n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid)

PDB for NP0189088 (n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid)

3D PDB for NP0189088 (n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid)

SMILES for NP0189088 (n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid)

INCHI for NP0189088 (n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid)

Structure for NP0189088 (n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid)

3D Structure for NP0189088 (n-[(2r)-1-{[(6z,8z,10z,16z)-3,15-dihydroxy-5-methoxy-14,16-dimethyl-22,24-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20-heptaen-13-yl]oxy}-1-oxopropan-2-yl]cyclohexanecarboximidic acid)