NP-MRD: Showing NP-Card for (2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid (NP0183555)

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Record Information

Version

2.0

Created at

2022-09-03 22:29:13 UTC

Updated at

2022-09-03 22:29:13 UTC

NP-MRD ID

NP0183555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid

Description

(2S,3S)-2-({[(3S,6S)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid is found in Aphanizomenon flos-aquae. Based on a literature review very few articles have been published on (2S,3S)-2-({[(3S,6S)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042200292D          

 57 59  0  0  1  0            999 V2000
   -3.6345    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6345   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056   -0.6747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2056   -1.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -2.7372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -3.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6299   -2.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660   -3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409   -4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -3.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0045   -4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -5.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -4.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840   -4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953   -5.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -6.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8794   -5.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -5.6068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -6.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -6.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -6.9294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8113   -6.6171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   -5.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -7.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2704   -7.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -6.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -7.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455   -8.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387   -9.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546  -10.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137   -8.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -8.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -5.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -5.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   -6.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -4.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -5.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -6.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544   -4.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -3.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    0.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -0.6747    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
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  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  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  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  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 45 35  1  4  0  0  0
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 49 51  1  0  0  0  0
 52 48  1  4  0  0  0
 52 53  2  0  0  0  0
 10 53  1  0  0  0  0
 53 54  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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    3.8776   -2.0368   -0.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319   -0.0419    0.4028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -0.2548    0.0560 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9666    2.1888   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    3.1689   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070    4.0247   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6518    3.5757   -0.5126 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5379    5.7133    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5674   -7.3333    2.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1304   -5.0225    2.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -1.8186   -1.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -2.1422   -1.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6663    1.4130    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732   -1.3837    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0183555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(O)=NC1CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)C(CCC2=CC=C(O)C=C2)N=C(O)C(N=C1O)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H59N7O9/c1-7-25(4)34(40(55)56)47-41(57)45-30-15-11-12-22-42-36(51)32(23-28-13-9-8-10-14-28)44-35(50)26(5)48(6)39(54)31(21-18-27-16-19-29(49)20-17-27)43-38(53)33(24(2)3)46-37(30)52/h8-10,13-14,16-17,19-20,24-26,30-34,49H,7,11-12,15,18,21-23H2,1-6H3,(H,42,51)(H,43,53)(H,44,50)(H,46,52)(H,55,56)(H2,45,47,57)/t25-,26-,30?,31?,32-,33?,34-/m0/s1

> <INCHI_KEY>
QRBPBHIXDXCIEN-OAWWWLQCSA-N

> <FORMULA>
C41H59N7O9

> <MOLECULAR_WEIGHT>
793.963

> <EXACT_MASS>
793.437426508

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
84.17568807334744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-({[(3S,6S)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid

> <JCHEM_LOGP>
4.402089382444194

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3274359211005913

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.2099261788074935

> <JCHEM_PKA_STRONGEST_BASIC>
11.935289831167525

> <JCHEM_POLAR_SURFACE_AREA>
252.81999999999994

> <JCHEM_REFRACTIVITY>
213.3122000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-({[(3S,6S)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic 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      -6.784   1.821   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.451   1.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.451  -0.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.784  -1.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.117  -1.259   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.117  -2.799   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.783  -3.569   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.450  -2.799   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -2.783  -5.109   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.450  -5.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.176  -4.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.350  -4.156   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.019  -5.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.550  -6.248   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.758  -7.774   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.183  -8.357   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.401  -7.414   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.391  -9.883   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.608  -8.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.034  -9.523   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.251  -8.580   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.677  -9.163   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.885 -10.689   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.667 -11.632   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.242 -11.049   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.816 -10.466   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.024 -11.992   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.449 -12.575   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.806 -12.935   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.014 -14.461   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.381 -12.352   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.173 -10.826   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.164 -13.295   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.371 -14.821   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.738 -12.712   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.479 -13.655   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.272 -15.181   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.489 -16.124   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.281 -17.650   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.499 -18.592   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.924 -18.010   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.142 -18.952   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.132 -16.484   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.915 -15.541   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       0.530 -11.186   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -0.895 -10.603   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.113 -11.546   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.103  -9.077   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.320 -10.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.746  -9.437   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.049 -11.377   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -2.528  -8.494   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      -2.736  -6.968   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.174  -6.416   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.783  -0.489   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.783   1.051   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.450  -1.259   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   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   53                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   18   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   45                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
CONECT   45   35   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   53                                                       
CONECT   53   52   10   54                                                  
CONECT   54   53                                                            
CONECT   55    5   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S)-2-({[(3S,6S)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoate	Generator

Chemical Formula

C₄₁H₅₉N₇O₉

Average Mass

793.9630 Da

Monoisotopic Mass

793.43743 Da

IUPAC Name

Traditional Name

(2S,3S)-2-({[(3S,6S)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(O)=NC1CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)C(CCC2=CC=C(O)C=C2)N=C(O)C(N=C1O)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C41H59N7O9/c1-7-25(4)34(40(55)56)47-41(57)45-30-15-11-12-22-42-36(51)32(23-28-13-9-8-10-14-28)44-35(50)26(5)48(6)39(54)31(21-18-27-16-19-29(49)20-17-27)43-38(53)33(24(2)3)46-37(30)52/h8-10,13-14,16-17,19-20,24-26,30-34,49H,7,11-12,15,18,21-23H2,1-6H3,(H,42,51)(H,43,53)(H,44,50)(H,46,52)(H,55,56)(H2,45,47,57)/t25-,26-,30?,31?,32-,33?,34-/m0/s1

InChI Key

QRBPBHIXDXCIEN-OAWWWLQCSA-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
Aphanizomenon flos-aquae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Isoleucine or derivatives
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactam
Isourea
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.4	ChemAxon
pKa (Strongest Acidic)	-4.2	ChemAxon
pKa (Strongest Basic)	11.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	252.82 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	213.31 m³·mol⁻¹	ChemAxon
Polarizability	84.18 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

133562462

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid (NP0183555)

MOL for NP0183555 ((2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

3D MOL for NP0183555 ((2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

3D SDF for NP0183555 ((2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

3D-SDF for NP0183555 ((2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

PDB for NP0183555 ((2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

3D PDB for NP0183555 ((2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

SMILES for NP0183555 ((2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

INCHI for NP0183555 ((2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

Structure for NP0183555 ((2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)

3D Structure for NP0183555 ((2s,3s)-2-({[(3s,6s)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-methylpentanoic acid)