NP-MRD: Showing NP-Card for n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid (NP0251139)

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Record Information

Version

2.0

Created at

2022-09-07 14:14:41 UTC

Updated at

2022-09-07 14:14:42 UTC

NP-MRD ID

NP0251139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid

Description

N-[(15E)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic 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. n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid is found in Dolabella auricularia. Based on a literature review very few articles have been published on N-[(15E)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216142D          

 65 68  0  0  0  0            999 V2000
    4.1685    1.4584    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
    8.4966    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9943    1.5068    0.0000 O   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
    9.6301    1.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7636    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5815    2.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8971    3.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2613    3.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5768    4.0092    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
    9.5013   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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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    4.5361   -6.0733    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
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    1.1791   -4.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3634   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3796   -1.2603    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
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    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 32 28  1  4  0  0  0
 32 33  2  0  0  0  0
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 36 37  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 55 61  1  0  0  0  0
 61 62  1  0  0  0  0
 63 58  1  4  0  0  0
 63 64  2  0  0  0  0
  3 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    2.7185    5.3769   -2.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    4.1674   -1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551    3.7416   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    2.6167   -0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    1.4322   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    1.0303    1.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.4280   -1.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5974    0.1014   -0.9476 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274    0.3577   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    1.0698    1.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8288   -0.1048   -0.1846 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7573    0.9678   -0.1912 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4125    2.4458    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3615   -2.2615    3.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8605   -2.6337    2.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9103   -4.0422    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -5.0027    2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7648    3.3965   -2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    2.6931   -2.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0359    2.6639   -1.6411 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3104    4.1352   -0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172    4.5508   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1461    1.0162   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    0.5934    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072216142D          

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M  END
> <DATABASE_ID>
NP0251139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CO)C(O)=NC(C(C)C)C(O)=NC1C(C)OC(=O)C(N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(N=C(O)\C(=C/C)N=C1O)C2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H63N7O12/c1-9-30-39(56)48-31-20-21-35(55)53(44(31)61)33(23-29-18-14-11-15-19-29)45(62)52(7)32(22-28-16-12-10-13-17-28)40(57)50-37(26(4)5)46(63)65-27(6)38(43(60)47-30)51-42(59)36(25(2)3)49-41(58)34(24-54)64-8/h9-19,25-27,31-38,54-55H,20-24H2,1-8H3,(H,47,60)(H,48,56)(H,49,58)(H,50,57)(H,51,59)/b30-9+

> <INCHI_KEY>
BIMGQOUOXLLEMX-OOEWDAAOSA-N

> <FORMULA>
C46H63N7O12

> <MOLECULAR_WEIGHT>
906.047

> <EXACT_MASS>
905.453470497

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
93.74678679124764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(15E)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid

> <JCHEM_LOGP>
4.415735162071209

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4193206247287065

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8827600290646287

> <JCHEM_PKA_STRONGEST_BASIC>
1.4379144986651693

> <JCHEM_POLAR_SURFACE_AREA>
279.56

> <JCHEM_REFRACTIVITY>
238.3431

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(15E)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.781   2.722   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.267   2.317   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.659   0.828   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      11.294   0.421   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      12.684   1.084   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.965   2.598   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.745  -0.033   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      15.271   0.168   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      15.860   1.591   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.923   2.813   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.387   1.792   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      17.976   3.215   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      19.503   3.417   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.441   2.195   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      20.092   4.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.619   5.041   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.208   6.464   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      19.154   6.061   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.743   7.484   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.325   0.571   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.736  -0.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.852   0.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.010  -1.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.488  -1.153   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.332  -3.041   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.215  -4.101   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.739  -3.664   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.575  -5.598   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.052  -6.036   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.412  -7.533   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.169  -4.975   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      11.458  -6.659   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.818  -8.156   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.295  -8.593   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.701  -9.216   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.061 -10.714   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.944 -11.774   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.304 -13.271   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.187 -14.332   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.710 -13.895   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.350 -12.397   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.467 -11.337   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       9.224  -8.779   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       8.108  -9.840   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.865  -7.282   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.982  -6.222   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.388  -6.845   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.271  -7.905   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.794  -7.468   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.678  -8.528   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.201  -8.091   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.841  -6.594   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.958  -5.533   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.435  -5.971   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       7.028  -5.347   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       8.145  -4.287   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.622  -4.724   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       7.785  -2.790   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.309  -2.353   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.192  -3.413   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.552  -4.910   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.025  -5.112   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0       8.902  -1.729   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       8.542  -0.232   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       7.066   0.205   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18                                                            
CONECT   20   11   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    7   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   35   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   47   56   61                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   55   62                                                  
CONECT   62   61                                                            
CONECT   63   58   64                                                       
CONECT   64   63    3   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

View in JSmol

Synonyms

Value	Source
N-[(15E)-2,5-Dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidate	Generator

Chemical Formula

C₄₆H₆₃N₇O₁₂

Average Mass

906.0470 Da

Monoisotopic Mass

905.45347 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(CO)C(O)=NC(C(C)C)C(O)=NC1C(C)OC(=O)C(N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(N=C(O)\C(=C/C)N=C1O)C2=O)C(C)C

InChI Identifier

InChI=1S/C46H63N7O12/c1-9-30-39(56)48-31-20-21-35(55)53(44(31)61)33(23-29-18-14-11-15-19-29)45(62)52(7)32(22-28-16-12-10-13-17-28)40(57)50-37(26(4)5)46(63)65-27(6)38(43(60)47-30)51-42(59)36(25(2)3)49-41(58)34(24-54)64-8/h9-19,25-27,31-38,54-55H,20-24H2,1-8H3,(H,47,60)(H,48,56)(H,49,58)(H,50,57)(H,51,59)/b30-9+

InChI Key

BIMGQOUOXLLEMX-OOEWDAAOSA-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
Dolabella auricularia	LOTUS Database	35616633

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
Piperidinone
Delta-lactam
Benzenoid
Piperidine
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
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

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

164511518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid (NP0251139)

MOL for NP0251139 (n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid)

3D MOL for NP0251139 (n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid)

3D SDF for NP0251139 (n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid)

3D-SDF for NP0251139 (n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid)

PDB for NP0251139 (n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid)

3D PDB for NP0251139 (n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid)

SMILES for NP0251139 (n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid)

INCHI for NP0251139 (n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid)

Structure for NP0251139 (n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid)

3D Structure for NP0251139 (n-[(15e)-2,5-dibenzyl-15-ethylidene-6,13,16,21-tetrahydroxy-8-isopropyl-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-[(1,3-dihydroxy-2-methoxypropylidene)amino]-3-methylbutanimidic acid)