NP-MRD: Showing NP-Card for 2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid (NP0330854)

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Record Information

Version

1.0

Created at

2022-09-12 16:37:08 UTC

Updated at

2022-09-12 16:37:08 UTC

NP-MRD ID

NP0330854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Description

2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid is found in Planktothrix agardhii. Based on a literature review very few articles have been published on 2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)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]-5-carbamimidamidopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218372D          

 61 63  0  0  0  0            999 V2000
   14.9681   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3409   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8899   -0.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8117    1.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1845    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7335    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2358    2.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4562    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7795    1.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4721    3.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6905    2.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0712    3.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5281    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    3.8943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1814    4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    4.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311    5.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5611    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809    5.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408    6.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    6.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404    7.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    7.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602    6.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    7.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210    7.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712    6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6413    7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4514    7.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8016    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3417    6.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1518    6.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4219    7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818    8.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1518    8.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9620    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5021    8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2320    7.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717    5.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6118    5.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4219    5.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3417    4.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818    3.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6919    3.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6118    2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1653    2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0864    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5374   -0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1647   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6157   -1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 11  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
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
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 43 48  1  0  0  0  0
 49 41  1  4  0  0  0
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 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  7 56  1  0  0  0  0
 56 57  2  0  0  0  0
  4 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

     RDKit          3D

123125  0  0  0  0  0  0  0  0999 V2000
    7.4709    1.7678    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    0.9969    3.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186   -0.1509    3.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726   -1.1603    3.9757 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0333   -0.4485   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098    0.5950   -1.9639 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0860    0.9515   -1.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6165   -0.2901   -1.2708 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5076   -2.0943    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -3.5596    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9548    2.5725   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1301    4.6108    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3438    5.3413    2.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
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 62123  1  0
M  END


  Mrv1652309122218372D          

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  2 60  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0330854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1N=C(O)C(CCCCN=C(O)C(CC2=CC=CC=C2)N=C(O)C(C)N(C)C(=O)C(CCC2=CC=C(O)C(C)=C2)N=C1O)N=C(O)NC(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62N10O9/c1-24(2)34-38(57)47-30(18-16-28-17-19-33(53)25(3)22-28)39(58)52(5)26(4)35(54)48-32(23-27-12-7-6-8-13-27)36(55)45-20-10-9-14-29(37(56)51-34)49-42(61)50-31(40(59)60)15-11-21-46-41(43)44/h6-8,12-13,17,19,22,24,26,29-32,34,53H,9-11,14-16,18,20-21,23H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)

> <INCHI_KEY>
BSKBLBJGHGFEGG-UHFFFAOYSA-N

> <FORMULA>
C42H62N10O9

> <MOLECULAR_WEIGHT>
851.019

> <EXACT_MASS>
850.470123616

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
90.32005291971444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)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]-5-carbamimidamidopentanoic acid

> <JCHEM_LOGP>
3.3295992952222027

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.665346750156523

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190993251722789

> <JCHEM_PKA_STRONGEST_BASIC>
12.126890313297341

> <JCHEM_POLAR_SURFACE_AREA>
314.72

> <JCHEM_REFRACTIVITY>
238.18259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      27.941  -2.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.636  -1.483   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.794  -0.194   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.490   1.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.648   2.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.344   3.844   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.502   5.133   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      26.573   3.905   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      25.118   4.409   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      23.855   3.528   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      25.148   5.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.689   5.456   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.533   6.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.386   3.946   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      24.101   7.269   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      24.605   8.725   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      26.117   9.016   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      23.597   9.889   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      22.085   9.598   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      21.077  10.762   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.581  12.217   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      19.564  10.471   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      18.556  11.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.044  11.344   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.036  12.508   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.524  12.217   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      13.515  13.381   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.995  14.254   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      11.499  11.635   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      19.060  13.090   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.052  14.254   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.573  13.381   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.101  11.344   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.093  12.508   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.597  13.963   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.109  14.254   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      26.117  13.090   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      27.630  13.381   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      28.134  14.836   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      28.638  12.217   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.150  12.508   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.654  13.963   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.646  15.127   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.150  16.582   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.662  16.873   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.671  15.709   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.166  14.254   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      28.134  10.762   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      29.142   9.598   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      30.654   9.889   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      28.638   8.142   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      27.126   7.851   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      29.646   6.978   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      31.158   7.269   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.142   5.523   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      30.175   4.381   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      30.028   1.265   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      30.870  -0.025   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.174  -1.399   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      31.016  -2.688   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   58                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   56                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   18   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   41   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    7   57                                                  
CONECT   57   56                                                            
CONECT   58    4   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59    2   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

View in JSmol

Synonyms

Value	Source
2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)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]-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₄₂H₆₂N₁₀O₉

Average Mass

851.0190 Da

Monoisotopic Mass

850.47012 Da

IUPAC Name

2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)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]-5-carbamimidamidopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C1N=C(O)C(CCCCN=C(O)C(CC2=CC=CC=C2)N=C(O)C(C)N(C)C(=O)C(CCC2=CC=C(O)C(C)=C2)N=C1O)N=C(O)NC(CCCNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C42H62N10O9/c1-24(2)34-38(57)47-30(18-16-28-17-19-33(53)25(3)22-28)39(58)52(5)26(4)35(54)48-32(23-27-12-7-6-8-13-27)36(55)45-20-10-9-14-29(37(56)51-34)49-42(61)50-31(40(59)60)15-11-21-46-41(43)44/h6-8,12-13,17,19,22,24,26,29-32,34,53H,9-11,14-16,18,20-21,23H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)

InChI Key

BSKBLBJGHGFEGG-UHFFFAOYSA-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
Planktothrix agardhii	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.33	ChemAxon
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	12.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	314.72 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	238.18 m³·mol⁻¹	ChemAxon
Polarizability	90.32 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

73836284

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid (NP0330854)

MOL for NP0330854 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D MOL for NP0330854 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D SDF for NP0330854 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D-SDF for NP0330854 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

PDB for NP0330854 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D PDB for NP0330854 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

SMILES for NP0330854 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

INCHI for NP0330854 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

Structure for NP0330854 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)

3D Structure for NP0330854 (2-[({3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-c-hydroxycarbonimidoyl)amino]-5-carbamimidamidopentanoic acid)