NP-MRD: Showing NP-Card for n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid (NP0193864)

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Record Information

Version

2.0

Created at

2022-09-04 11:25:23 UTC

Updated at

2022-09-04 11:25:23 UTC

NP-MRD ID

NP0193864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid

Description

N-[5-benzyl-6,13,16-trihydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on N-[5-benzyl-6,13,16-trihydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213252D          

 69 72  0  0  0  0            999 V2000
    3.9584    2.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1746    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    0.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9453    1.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3631   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1811    0.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3678   -1.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5013   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8169    0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    0.8524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6301    1.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0037   -1.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8702   -1.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   -2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0084   -2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8749   -3.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3772   -3.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951   -3.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6975   -4.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8843   -5.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640   -5.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9696   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422   -1.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439   -2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528   -1.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277   -3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7205   -4.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1260   -2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -3.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -4.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221   -4.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7166   -5.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3149   -5.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -5.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987   -6.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7004   -7.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093   -6.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417   -4.7032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -5.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -3.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -3.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595   -4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -4.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -3.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651   -2.8647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -2.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -0.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545   -2.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 13  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 36  1  4  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 65 64  1  4  0  0  0
 65 66  2  0  0  0  0
  5 66  1  0  0  0  0
 66 67  1  0  0  0  0
 64 68  1  0  0  0  0
 60 68  1  0  0  0  0
 68 69  2  0  0  0  0
M  END

     RDKit          3D

137140  0  0  0  0  0  0  0  0999 V2000
   -8.8125   -3.3303   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354   -2.7318    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4497   -3.8843   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1212   -1.6107   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7783   -0.8945   -0.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7344   -0.3076    0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.4214    1.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344    0.3439    1.5867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563   -0.2846    2.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0754    1.5775    1.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0368   -5.7885   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -2.9487   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042213252D          

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M  END
> <DATABASE_ID>
NP0193864

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C(N=C(O)C(CC(O)=N)N=C(O)C(O)CC2=CC=C(O)C=C2)C(C)OC(=O)C(N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)N2C=CCC(N=C1O)C2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H68N8O12/c1-26(2)21-34-42(61)51-33-15-12-20-57(47(33)66)37(22-27(3)4)48(67)56(8)36(23-30-13-10-9-11-14-30)44(63)54-40(28(5)6)49(68)69-29(7)41(46(65)53-34)55-43(62)35(25-39(50)60)52-45(64)38(59)24-31-16-18-32(58)19-17-31/h9-14,16-20,26-29,33-38,40-41,58-59H,15,21-25H2,1-8H3,(H2,50,60)(H,51,61)(H,52,64)(H,53,65)(H,54,63)(H,55,62)

> <INCHI_KEY>
DFOCHYXOOMGICE-UHFFFAOYSA-N

> <FORMULA>
C49H68N8O12

> <MOLECULAR_WEIGHT>
961.127

> <EXACT_MASS>
960.495669662

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
99.74942767511307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[5-benzyl-6,13,16-trihydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid

> <JCHEM_LOGP>
3.5363189954667913

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.920490101261799

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2008873355409202

> <JCHEM_PKA_STRONGEST_BASIC>
12.50796714894554

> <JCHEM_POLAR_SURFACE_AREA>
314.41

> <JCHEM_REFRACTIVITY>
264.0352000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic 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       7.389   4.212   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.781   2.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.688   1.638   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.267   2.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.659   0.828   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      11.294   0.421   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.684   1.084   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.965   2.598   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.745  -0.033   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      15.271   0.168   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      16.209  -1.053   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.620  -2.476   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.736  -0.852   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.325   0.571   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.387   1.792   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      15.860   1.591   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      17.976   3.215   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      18.674  -2.074   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      18.084  -3.497   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.558  -3.698   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.022  -4.718   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.549  -4.517   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.433  -6.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.371  -7.363   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.898  -7.161   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.835  -8.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.246  -9.806   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.184 -11.027   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      19.719 -10.007   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.782  -8.786   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.010  -1.387   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.488  -1.153   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.332  -3.041   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.215  -4.101   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.739  -3.664   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.575  -5.598   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.052  -6.036   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.412  -7.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.169  -4.975   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      11.458  -6.659   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.818  -8.156   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.295  -8.593   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.701  -9.216   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.061 -10.714   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.538 -11.151   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.654 -10.091   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.131 -10.528   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.491 -12.025   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.374 -13.085   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.897 -12.648   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       9.224  -8.779   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       8.108  -9.840   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.865  -7.282   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.982  -6.222   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.388  -6.845   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.271  -7.905   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.794  -7.468   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.678  -8.528   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.435  -5.971   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       7.028  -5.347   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       5.552  -4.910   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.192  -3.413   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.309  -2.353   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.785  -2.790   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       8.902  -1.729   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       8.542  -0.232   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.066   0.205   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       8.145  -4.287   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       9.622  -4.724   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   66                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31    9   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   43   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   68                                                  
CONECT   65   64   66                                                       
CONECT   66   65    5   67                                                  
CONECT   67   66                                                            
CONECT   68   64   60   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

View in JSmol

Synonyms

Value	Source
N-[5-Benzyl-6,13,16-trihydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidate	Generator

Chemical Formula

C₄₉H₆₈N₈O₁₂

Average Mass

961.1270 Da

Monoisotopic Mass

960.49567 Da

IUPAC Name

N-[5-benzyl-6,13,16-trihydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid

Traditional Name

N-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C(N=C(O)C(CC(O)=N)N=C(O)C(O)CC2=CC=C(O)C=C2)C(C)OC(=O)C(N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)N2C=CCC(N=C1O)C2=O)C(C)C

InChI Identifier

InChI=1S/C49H68N8O12/c1-26(2)21-34-42(61)51-33-15-12-20-57(47(33)66)37(22-27(3)4)48(67)56(8)36(23-30-13-10-9-11-14-30)44(63)54-40(28(5)6)49(68)69-29(7)41(46(65)53-34)55-43(62)35(25-39(50)60)52-45(64)38(59)24-31-16-18-32(58)19-17-31/h9-14,16-20,26-29,33-38,40-41,58-59H,15,21-25H2,1-8H3,(H2,50,60)(H,51,61)(H,52,64)(H,53,65)(H,54,63)(H,55,62)

InChI Key

DFOCHYXOOMGICE-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Tetrahydropyridine
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Polyol
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic oxygen 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	3.54	ChemAxon
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	12.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	314.41 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	264.04 m³·mol⁻¹	ChemAxon
Polarizability	99.75 Å³	ChemAxon
Number of Rings	4	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

78159658

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid (NP0193864)

MOL for NP0193864 (n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid)

3D MOL for NP0193864 (n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid)

3D SDF for NP0193864 (n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid)

3D-SDF for NP0193864 (n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid)

PDB for NP0193864 (n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid)

3D PDB for NP0193864 (n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid)

SMILES for NP0193864 (n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid)

INCHI for NP0193864 (n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid)

Structure for NP0193864 (n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid)

3D Structure for NP0193864 (n-[5-benzyl-6,13,16-trihydroxy-8-isopropyl-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16,20-tetraen-12-yl]-2-{[1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}butanediimidic acid)