NP-MRD: Showing NP-Card for (2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid (NP0310559)

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Record Information

Version

2.0

Created at

2022-09-11 05:56:59 UTC

Updated at

2022-09-11 05:56:59 UTC

NP-MRD ID

NP0310559

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid

Description

Mauritine D belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid is found in Ziziphus nummularia and Ziziphus xylopyrus. Based on a literature review very few articles have been published on Mauritine D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112207572D          

 43 45  0  0  1  0            999 V2000
    1.4911   -6.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -5.5234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4911   -5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -5.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9200   -4.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -3.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -3.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -3.0484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4911   -2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -3.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -3.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -1.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -0.5414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4203    0.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147    1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7048   -2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -1.3260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6345   -5.5234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -6.3484    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
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 32 33  1  6  0  0  0
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 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 38 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 16  1  1  0  0  0
  5 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END

     RDKit          3D

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   -3.3156    1.9258   -1.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    0.3414   -0.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 36 86  1  0
M  END


  Mrv1652309112207572D          

 43 45  0  0  1  0            999 V2000
    1.4911   -6.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -5.5234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4911   -5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -5.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9200   -4.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -3.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -3.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -3.0484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4911   -2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7766   -3.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -3.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -1.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325   -0.5414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4203    0.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956    0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040    0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    1.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147    1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807    0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609   -1.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902   -2.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735   -2.1816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0210   -2.9686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4633   -3.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8264   -3.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739   -3.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -2.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662   -1.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -2.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -1.3260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6345   -5.5234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -6.3484    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  4  0  0  0
  6  8  2  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 38 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 16  1  1  0  0  0
  5 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310559

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](N(C)C)C(O)=N[C@@H](CC(C)C)C(=O)N1CC[C@@H]2OC3=CC=C(C=C3)\C=C/N=C(O)[C@@H](N=C(O)[C@@H]12)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C33H51N5O5/c1-9-21(5)27-30(39)34-17-15-23-11-13-24(14-12-23)43-26-16-18-38(29(26)32(41)36-27)33(42)25(19-20(3)4)35-31(40)28(37(7)8)22(6)10-2/h11-15,17,20-22,25-29H,9-10,16,18-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-15-/t21-,22+,25+,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
AOJOFALXLFIDNA-LPAABWEISA-N

> <FORMULA>
C33H51N5O5

> <MOLECULAR_WEIGHT>
597.801

> <EXACT_MASS>
597.389019762

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.0115230276437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid

> <JCHEM_LOGP>
-1.9713565077102762

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-4.559474916017213

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.530378484795375

> <JCHEM_PKA_STRONGEST_BASIC>
14.947226880716583

> <JCHEM_POLAR_SURFACE_AREA>
130.55

> <JCHEM_REFRACTIVITY>
168.2792

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic 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       2.783 -12.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.117 -11.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.117 -10.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.783  -9.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.451  -9.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.451  -8.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.784  -7.230   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.117  -7.230   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.117  -5.690   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.783  -4.920   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.450  -5.690   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.450  -7.230   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.116  -4.920   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.451  -4.920   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.784  -5.690   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       5.451  -3.380   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.205  -2.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.681  -1.011   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.221  -1.011   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.385   0.562   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.458   1.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.366   0.509   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.901   0.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.703   1.877   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.788   3.150   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.241   3.144   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.097   1.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.014  -0.258   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.994  -1.874   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.153  -3.260   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.235  -4.355   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.777  -4.072   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.239  -5.541   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.198  -6.676   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.743  -5.876   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.205  -7.345   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.227  -4.190   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       7.777  -3.632   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.916  -4.909   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.697  -2.475   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.784 -10.310   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.118  -9.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.784 -11.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   41                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   19   16                                                  
CONECT   41    5   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₁N₅O₅

Average Mass

597.8010 Da

Monoisotopic Mass

597.38902 Da

IUPAC Name

(2S,3S)-N-[(2S)-1-[(3S,7S,10S,13Z)-10-[(2R)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0^{3,7}]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N(C)C)C(O)=N[C@@H](CC(C)C)C(=O)N1CC[C@@H]2OC3=CC=C(C=C3)\C=C/N=C(O)[C@@H](N=C(O)[C@@H]12)[C@H](C)CC

InChI Identifier

InChI=1S/C33H51N5O5/c1-9-21(5)27-30(39)34-17-15-23-11-13-24(14-12-23)43-26-16-18-38(29(26)32(41)36-27)33(42)25(19-20(3)4)35-31(40)28(37(7)8)22(6)10-2/h11-15,17,20-22,25-29H,9-10,16,18-19H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)/b17-15-/t21-,22+,25+,26+,27+,28+,29+/m1/s1

InChI Key

AOJOFALXLFIDNA-LPAABWEISA-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
Ziziphus nummularia	LOTUS Database	35616633
Ziziphus xylopyrus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Leucine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Alkyl aryl ether
N-acyl-amine
Fatty amide
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary amine
Secondary carboxylic acid amide
Tertiary aliphatic amine
Amino acid or derivatives
Lactam
Carboxamide group
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2	ChemAxon
pKa (Strongest Acidic)	-7.5	ChemAxon
pKa (Strongest Basic)	14.95	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.28 m³·mol⁻¹	ChemAxon
Polarizability	66.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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METLIN ID

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PubChem Compound

102146051

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid (NP0310559)

MOL for NP0310559 ((2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

3D MOL for NP0310559 ((2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

3D SDF for NP0310559 ((2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

3D-SDF for NP0310559 ((2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

PDB for NP0310559 ((2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

3D PDB for NP0310559 ((2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

SMILES for NP0310559 ((2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

INCHI for NP0310559 ((2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

Structure for NP0310559 ((2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)

3D Structure for NP0310559 ((2s,3s)-n-[(2s)-1-[(3s,7s,10s,13z)-10-[(2r)-butan-2-yl]-8,11-dihydroxy-2-oxa-6,9,12-triazatricyclo[13.2.2.0³,⁷]nonadeca-1(17),8,11,13,15,18-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-methylpentanimidic acid)