NP-MRD: Showing NP-Card for (5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid (NP0329903)

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Record Information

Version

2.0

Created at

2022-09-12 14:45:26 UTC

Updated at

2022-09-12 14:45:27 UTC

NP-MRD ID

NP0329903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid

Description

CHEMBL499496 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on CHEMBL499496.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122216452D          

 62 63  0  0  0  0            999 V2000
   11.4170   18.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   18.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1795   17.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   17.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3545   17.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696   18.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   18.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   17.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   16.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4175   15.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   15.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480   16.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   16.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105   15.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0855   15.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   14.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   14.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4355   14.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0395   12.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8145    9.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1020   10.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8480   13.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7681   12.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6329   17.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696   17.0507    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 19  1  0  0  0  0
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M  END

     RDKit          3D

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    1.3182   -1.0163    4.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    1.1268    3.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.5073    4.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    3.0863    4.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    1.6172    7.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    4.8340    5.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    5.8033    6.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    4.9366    5.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334    4.8036    8.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -2.1830    7.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1311   -2.0223    5.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956   -2.4456    6.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969   -0.6162    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43110  1  0
 43111  1  0
M  END


  Mrv1652309122216452D          

 62 63  0  0  0  0            999 V2000
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   10.5920   17.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4175   15.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   15.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5770    9.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8480   13.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   12.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   12.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8480    9.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6730    7.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4355    5.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8696   17.0507    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 42  1  0  0  0  0
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 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 51 53  1  0  0  0  0
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 56 57  1  0  0  0  0
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 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 12 61  2  0  0  0  0
  9 61  1  0  0  0  0
  8 62  2  0  0  0  0
  5 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC(OC(=O)CC(O)C\C=C\C(=O)C(C)C(OC)C(O)=N)C(C)CC\C=C\C1=NC(=CO1)C1=NC(=CO1)C(=O)OC)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C44H64N4O14/c1-27(14-10-11-18-39-46-32(24-60-39)43-47-33(25-61-43)44(55)59-9)38(62-40(53)22-31(50)15-12-16-34(51)30(4)41(58-8)42(45)54)23-37(57-7)28(2)19-20-35(52)29(3)36(56-6)17-13-21-48(5)26-49/h11-13,16,18,21,24-31,36-38,41,50H,10,14-15,17,19-20,22-23H2,1-9H3,(H2,45,54)/b16-12+,18-11+,21-13+

> <INCHI_KEY>
UFRHNFYNJYFNGW-JKQLDQSBSA-N

> <FORMULA>
C44H64N4O14

> <MOLECULAR_WEIGHT>
873.01

> <EXACT_MASS>
872.441902757

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
95.402995870247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-10-{[(1E,16E)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid

> <JCHEM_LOGP>
2.3546826495821525

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.946296002094808

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.820630806354263

> <JCHEM_PKA_STRONGEST_BASIC>
12.70620588710653

> <JCHEM_POLAR_SURFACE_AREA>
251.10999999999996

> <JCHEM_REFRACTIVITY>
249.36100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-10-{[(1E,16E)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(N-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      21.312  34.407   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.772  34.407   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.002  33.074   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      19.772  31.740   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.462  33.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.557  34.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.092  33.844   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.092  32.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.846  31.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.846  29.859   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.381  29.383   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.476  30.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.936  30.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.166  29.295   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.626  29.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.856  27.961   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.316  27.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.546  29.295   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.546  26.628   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.006  26.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.236  25.294   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.006  23.960   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.236  22.627   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.696  25.294   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.074  26.628   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.074  23.960   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.614  23.960   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.384  22.627   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.614  21.293   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.924  22.627   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.694  23.960   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.694  21.293   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.234  21.293   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.004  19.959   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.544  19.959   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -9.314  18.626   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -8.544  17.292   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.854  18.626   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -11.624  17.292   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.924  19.959   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.694  18.626   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.316  25.294   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.546  23.960   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.300  23.055   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.316  22.627   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.546  21.293   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.006  21.293   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.316  19.959   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.546  18.626   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.316  17.292   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.546  15.958   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.006  15.958   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.316  14.624   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.856  14.624   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.546  13.291   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.006  13.291   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.236  11.957   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.316  11.957   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       6.856  11.957   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0       4.546  10.623   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0      12.381  31.875   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      16.557  31.828   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   62                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   62                                                  
CONECT    9    8   10   61                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   61                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   32   41                                                       
CONECT   41   40                                                            
CONECT   42   19   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   12    9                                                       
CONECT   62    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₄N₄O₁₄

Average Mass

873.0100 Da

Monoisotopic Mass

872.44190 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(CC(OC(=O)CC(O)C\C=C\C(=O)C(C)C(OC)C(O)=N)C(C)CC\C=C\C1=NC(=CO1)C1=NC(=CO1)C(=O)OC)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC

InChI Identifier

InChI=1S/C44H64N4O14/c1-27(14-10-11-18-39-46-32(24-60-39)43-47-33(25-61-43)44(55)59-9)38(62-40(53)22-31(50)15-12-16-34(51)30(4)41(58-8)42(45)54)23-37(57-7)28(2)19-20-35(52)29(3)36(56-6)17-13-21-48(5)26-49/h11-13,16,18,21,24-31,36-38,41,50H,10,14-15,17,19-20,22-23H2,1-9H3,(H2,45,54)/b16-12+,18-11+,21-13+

InChI Key

UFRHNFYNJYFNGW-JKQLDQSBSA-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 diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
2,4-disubstituted 1,3-oxazole
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
Fatty amide
Fatty acyl
Acryloyl-group
Azole
Heteroaromatic compound
Enone
Oxazole
Alpha,beta-unsaturated ketone
Methyl ester
Tertiary carboxylic acid amide
Ketone
Primary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Azacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

8947262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10771947

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid (NP0329903)

MOL for NP0329903 ((5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid)

3D MOL for NP0329903 ((5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid)

3D SDF for NP0329903 ((5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid)

3D-SDF for NP0329903 ((5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid)

PDB for NP0329903 ((5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid)

3D PDB for NP0329903 ((5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid)

SMILES for NP0329903 ((5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid)

INCHI for NP0329903 ((5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid)

Structure for NP0329903 ((5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid)

3D Structure for NP0329903 ((5e)-10-{[(1e,16e)-8,14-dimethoxy-1-{4-[4-(methoxycarbonyl)-1,3-oxazol-2-yl]-1,3-oxazol-2-yl}-5,9,13-trimethyl-17-(n-methylformamido)-12-oxoheptadeca-1,16-dien-6-yl]oxy}-8-hydroxy-2-methoxy-3-methyl-4,10-dioxodec-5-enimidic acid)