NP-MRD: Showing NP-Card for n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid (NP0190020)

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Record Information

Version

2.0

Created at

2022-09-04 06:37:02 UTC

Updated at

2022-09-04 06:37:02 UTC

NP-MRD ID

NP0190020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid

Description

N-[2,15-dibenzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic 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-[2,15-dibenzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208372D          

 64 68  0  0  0  0            999 V2000
   10.9003    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1397    0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    0.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5863   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    0.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151   -0.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   -1.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0226   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469   -2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590   -3.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8461   -3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2583   -4.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -3.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090   -3.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875   -0.2455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2120   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9655   -0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443   -0.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545    2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222    2.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    1.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    0.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    3.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    4.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    4.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1183    4.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    6.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395    4.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9576    3.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    4.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7111    3.2524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6253    4.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718    4.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2930    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2071    5.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323    3.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    1.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6362    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039    1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
  5 63  1  0  0  0  0
 63 64  2  0  0  0  0
M  END

     RDKit          3D

122126  0  0  0  0  0  0  0  0999 V2000
   -1.0994   -5.8849    3.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -4.8890    2.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -4.3373    2.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6714   -5.3802    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -3.1617    1.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1716   -2.7595    1.4081 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.6793    1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.3725    2.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -0.6985    0.1771 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4618   -1.2308   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -2.1217   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -3.4905   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -4.3360   -2.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
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 61122  1  0
M  END


  Mrv1652309042208372D          

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M  END
> <DATABASE_ID>
NP0190020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(N=C(O)C(CC3=CC=CC=C3)N=C(O)C(N=C(O)C(O)CO)C(C)OC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H58N6O12/c1-5-26(2)38-46(63)64-27(3)39(50-42(59)36(55)25-53)43(60)48-33(22-28-12-8-6-9-13-28)40(57)47-32-20-21-37(56)52(44(32)61)35(24-29-14-10-7-11-15-29)45(62)51(4)34(41(58)49-38)23-30-16-18-31(54)19-17-30/h6-19,26-27,32-39,53-56H,5,20-25H2,1-4H3,(H,47,57)(H,48,60)(H,49,58)(H,50,59)

> <INCHI_KEY>
RSZLUPQFTSUYKP-UHFFFAOYSA-N

> <FORMULA>
C46H58N6O12

> <MOLECULAR_WEIGHT>
887.0

> <EXACT_MASS>
886.411271332

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
91.53408850167247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2,15-dibenzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidic acid

> <JCHEM_LOGP>
4.475593125333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5043528271073634

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8578824138377947

> <JCHEM_PKA_STRONGEST_BASIC>
0.9048480836496234

> <JCHEM_POLAR_SURFACE_AREA>
278.19999999999993

> <JCHEM_REFRACTIVITY>
231.88560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic 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      20.347   0.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.927   1.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.701   0.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.894  -1.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.281   0.849   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      14.961  -0.199   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.641  -1.705   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.670  -2.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.109  -1.865   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -3.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.108  -4.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.648  -4.534   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.417  -5.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.646  -7.201   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.415  -8.535   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.106  -7.200   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.337  -5.866   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.483  -0.458   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.596   0.606   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.975   0.294   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.467  -1.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.815   1.826   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.569   0.921   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.729  -0.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.136  -1.237   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.296  -2.769   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.049  -3.674   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.643  -3.047   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.483  -1.515   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       9.409   2.453   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.248   3.985   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.495   4.889   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.842   4.612   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.596   3.707   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.756   2.175   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.162   1.548   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.841   0.042   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       7.682   6.143   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       8.928   7.048   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.768   8.579   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.335   6.421   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.174   7.952   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.421   8.857   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.261  10.389   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.507  11.293   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.913  10.666   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.074   9.134   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.303   8.682   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      11.581   7.325   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      12.987   6.698   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.464   8.163   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.148   5.167   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      14.394   6.071   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      14.234   7.603   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.827   8.230   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.480   8.507   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      15.320  10.039   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      16.887   7.880   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      17.047   6.349   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      14.554   4.539   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.801   5.444   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.714   3.008   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.121   2.381   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      17.367   3.285   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   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    9   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   22   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36                                                            
CONECT   38   33   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   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58                                                            
CONECT   60   52   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62    5   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

Value	Source
N-[2,15-Dibenzyl-8-(butan-2-yl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2,3-dihydroxypropanimidate	Generator

Chemical Formula

C₄₆H₅₈N₆O₁₂

Average Mass

887.0000 Da

Monoisotopic Mass

886.41127 Da

IUPAC Name

Traditional Name

N-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(N=C(O)C(CC3=CC=CC=C3)N=C(O)C(N=C(O)C(O)CO)C(C)OC1=O)C2=O

InChI Identifier

InChI=1S/C46H58N6O12/c1-5-26(2)38-46(63)64-27(3)39(50-42(59)36(55)25-53)43(60)48-33(22-28-12-8-6-9-13-28)40(57)47-32-20-21-37(56)52(44(32)61)35(24-29-14-10-7-11-15-29)45(62)51(4)34(41(58)49-38)23-30-16-18-31(54)19-17-30/h6-19,26-27,32-39,53-56H,5,20-25H2,1-4H3,(H,47,57)(H,48,60)(H,49,58)(H,50,59)

InChI Key

RSZLUPQFTSUYKP-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
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Piperidinone
Phenol
Delta-lactam
Benzenoid
Piperidine
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
1,2-diol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	4.48	ChemAxon
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	0.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	278.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	231.89 m³·mol⁻¹	ChemAxon
Polarizability	91.53 Å³	ChemAxon
Number of Rings	5	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

163192386

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid (NP0190020)

MOL for NP0190020 (n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid)

3D MOL for NP0190020 (n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid)

3D SDF for NP0190020 (n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid)

3D-SDF for NP0190020 (n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid)

PDB for NP0190020 (n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid)

3D PDB for NP0190020 (n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid)

SMILES for NP0190020 (n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid)

INCHI for NP0190020 (n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid)

Structure for NP0190020 (n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid)

3D Structure for NP0190020 (n-{2,15-dibenzyl-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(sec-butyl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-2,3-dihydroxypropanimidic acid)