NP-MRD: Showing NP-Card for MPC1001G (NP0039014)

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Record Information

Version

2.0

Created at

2021-06-20 21:33:43 UTC

Updated at

2021-06-30 00:12:07 UTC

NP-MRD ID

NP0039014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

MPC1001G

Provided By

JEOL Database JEOL Logo

Description

(1S,14S)-5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]Tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. MPC1001G is found in Cladorrhinum sp. KY4922. MPC1001G was first documented in 2004 (Onodera, H., et al.). Based on a literature review very few articles have been published on (1S,14S)-5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]Tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123333D          

 62 66  0  0  0  0            999 V2000
   -3.8229   -3.4430    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -2.2642    2.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.1257    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    0.0412    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    1.2849    2.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    1.3651    2.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    2.6726    3.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    3.7190    3.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    0.2122    3.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.0312    2.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.1662    2.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.0850    2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -1.4127    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -1.2855    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.4548   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -0.0955   -1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4519   -0.1333   -1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625    0.7489   -2.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3841    0.1777   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.8131   -4.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    2.1419   -4.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    3.0532   -4.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    3.1274   -3.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    4.0766   -3.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    3.8550   -1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    4.6599   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    5.5907   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    4.2645    0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    4.9930    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    3.2266    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    2.6179    2.4186 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    2.5508    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    1.8398    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    2.8241   -1.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    2.2078   -2.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293   -1.8894    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -2.6152    2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -2.7168    2.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -3.3785    3.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -4.0081    4.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -3.2405    3.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -4.1156    2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -3.9569    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -0.0213    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    2.1834    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    2.6630    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.2817    3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -0.9468    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4650   -0.9089   -3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    0.2624   -5.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7821    2.2760   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4843   -3.2747    4.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -4.4828    5.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 19 18  1  0  0  0  0
 14 36  2  0  0  0  0
 18 35  1  0  0  0  0
 36 37  1  0  0  0  0
 23 35  1  0  0  0  0
 37 38  2  0  0  0  0
 21 22  1  0  0  0  0
 38 12  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 34 32  1  0  0  0  0
  6  9  2  0  0  0  0
 32 30  1  0  0  0  0
  9 10  1  0  0  0  0
 30 28  1  0  0  0  0
 10  3  2  0  0  0  0
 28 26  1  0  0  0  0
  3  4  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 26 27  2  0  0  0  0
 10 11  1  0  0  0  0
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  3  2  1  0  0  0  0
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 39 40  1  0  0  0  0
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  7  6  1  0  0  0  0
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 18 17  1  0  0  0  0
  7 46  1  0  0  0  0
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 19 50  1  0  0  0  0
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 13 48  1  0  0  0  0
  9 47  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  0  0  0  0
 40 60  1  0  0  0  0
 40 61  1  0  0  0  0
 40 62  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
M  END

     RDKit          3D

 62 66  0  0  0  0  0  0  0  0999 V2000
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   -4.1794   -2.2642    2.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123333D          

 62 66  0  0  0  0            999 V2000
   -3.8229   -3.4430    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -2.2642    2.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4049    3.7190    3.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    0.2122    3.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2340   -2.6152    2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -2.7168    2.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -3.3785    3.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -4.0081    4.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0039014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=C([H])C(OC2=C([H])C(=C([H])C([H])=C2OC([H])([H])[H])C(=O)O[C@@]2([H])C([H])=C([H])OC([H])=C3C([H])=C4N(C(=O)C(=S)N(C4=O)C([H])([H])[H])[C@]23[H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H22N2O9S/c1-29-25(32)18-11-17-14-37-9-8-21(24(17)30(18)26(33)27(29)40)39-28(34)16-5-7-20(36-3)23(12-16)38-22-10-15(13-31)4-6-19(22)35-2/h4-14,21,24H,1-3H3/t21-,24-/m0/s1

> <INCHI_KEY>
MGHHPGUZWMPXCS-URXFXBBRSA-N

> <FORMULA>
C28H22N2O9S

> <MOLECULAR_WEIGHT>
562.55

> <EXACT_MASS>
562.10460147

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
55.41483200638581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,14S)-5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0^{2,7}]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.379874625333333

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1383115560615438

> <JCHEM_POLAR_SURFACE_AREA>
120.91000000000003

> <JCHEM_REFRACTIVITY>
147.61159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,14S)-5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0^{2,7}]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 66  0  0  0  0  0  0  0  0999 V2000
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    1.3291   -4.4828    5.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
 24 23  1  0
 35 57  1  1
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  1 42  1  0
  1 43  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.823  -3.443   2.727  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.179  -2.264   2.012  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.504  -1.126   2.363  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.275   0.041   2.289  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.719   1.285   2.596  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.382   1.365   2.985  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.770   2.673   3.293  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.405   3.719   3.239  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.599   0.212   3.063  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.148  -1.031   2.708  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.363  -2.166   2.701  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.119  -2.085   2.103  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.065  -1.413   0.889  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.347  -1.286   0.350  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.611  -0.455  -0.853  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.729  -0.096  -1.188  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.452  -0.133  -1.478  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.563   0.749  -2.615  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.384   0.178  -3.644  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.141   0.813  -4.552  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.233   2.142  -4.877  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.263   3.053  -4.551  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.403   3.127  -3.397  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.442   4.077  -3.071  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.849   3.855  -1.818  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.847   4.660  -1.082  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.423   5.591  -1.638  0.00  0.00           O+0
HETATM   28  N   UNK     0       3.059   4.264   0.241  0.00  0.00           N+0
HETATM   29  C   UNK     0       4.092   4.993   0.972  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.349   3.227   0.876  0.00  0.00           C+0
HETATM   31  S   UNK     0       2.638   2.618   2.419  0.00  0.00           S+0
HETATM   32  C   UNK     0       1.197   2.551   0.103  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.376   1.840   0.669  0.00  0.00           O+0
HETATM   34  N   UNK     0       1.161   2.824  -1.240  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.224   2.208  -2.204  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.429  -1.889   1.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.234  -2.615   2.181  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.959  -2.717   2.745  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.664  -3.378   3.908  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.738  -4.008   4.594  0.00  0.00           C+0
HETATM   41  H   UNK     0      -3.590  -3.240   3.779  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.686  -4.116   2.706  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.997  -3.957   2.228  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.319  -0.021   1.990  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.329   2.183   2.530  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.704   2.663   3.578  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.556   0.282   3.362  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.785  -0.947   0.397  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.572   0.692  -3.043  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.465  -0.909  -3.626  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.817   0.262  -5.201  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.131   3.754  -5.367  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.807   4.854  -3.726  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.898   4.300   1.233  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.519   5.816   0.394  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.664   5.404   1.892  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.782   2.276  -1.769  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.435  -1.790   0.595  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.103  -3.070   2.645  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.192  -4.793   3.980  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.484  -3.275   4.916  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.329  -4.483   5.491  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3   10    4    2                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   45                                                  
CONECT    6    9    5    7                                                  
CONECT    7    6    8   46                                                  
CONECT    8    7                                                            
CONECT    9    6   10   47                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   38   13   11                                                  
CONECT   13   12   14   48                                                  
CONECT   14   15   36   13                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   19   35   17   49                                             
CONECT   19   18   20   50                                                  
CONECT   20   21   19   51                                                  
CONECT   21   22   20                                                       
CONECT   22   23   21   52                                                  
CONECT   23   22   35   24                                                  
CONECT   24   25   23   53                                                  
CONECT   25   26   24   34                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   30   26   29                                                  
CONECT   29   28   54   55   56                                             
CONECT   30   32   28   31                                                  
CONECT   31   30                                                            
CONECT   32   34   30   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   25                                                  
CONECT   35   18   23   34   57                                             
CONECT   36   14   37   58                                                  
CONECT   37   36   38   59                                                  
CONECT   38   37   12   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   60   61   62                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48   13                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   29                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   40                                                            
CONECT   61   40                                                            
CONECT   62   40                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

RDKit          3D

62 66  0  0  0  0  0  0  0  0999 V2000
   -3.8229   -3.4430    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1794   -2.2642    2.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.1257    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    0.0412    2.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7191    1.2849    2.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    1.3651    2.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    2.6726    3.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4049    3.7190    3.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993    0.2122    3.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.0312    2.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -2.1662    2.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -2.0850    2.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649   -1.4127    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -1.2855    0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.4548   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3841    0.1777   -3.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    0.8131   -4.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    2.1419   -4.8772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    3.0532   -4.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    3.1274   -3.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    4.0766   -3.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    3.8550   -1.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    4.6599   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    5.5907   -1.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    4.2645    0.2409 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    4.9930    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    3.2266    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    2.6179    2.4186 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    2.5508    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    1.8398    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    2.8241   -1.2397 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    2.2078   -2.2036 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293   -1.8894    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -2.6152    2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -2.7168    2.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -3.3785    3.9081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -4.0081    4.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899   -3.2405    3.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861   -4.1156    2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -3.9569    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -0.0213    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    2.1834    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043    2.6630    3.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    0.2817    3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -0.9468    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    0.6917   -3.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -0.9089   -3.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169    0.2624   -5.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305    3.7543   -5.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    4.8545   -3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    4.3003    1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    5.8165    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    5.4037    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    2.2760   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.7904    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035   -3.0702    2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921   -4.7928    3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -3.2747    4.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -4.4828    5.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0
 17 15  1  0
 15 14  1  0
 19 18  1  0
 14 36  2  0
 18 35  1  0
 36 37  1  0
 23 35  1  0
 37 38  2  0
 21 22  1  0
 38 12  1  0
 25 26  1  0
 12 13  2  0
 13 14  1  0
 34 32  1  0
  6  9  2  0
 32 30  1  0
  9 10  1  0
 30 28  1  0
 10  3  2  0
 28 26  1  0
  3  4  1  0
 20 21  1  0
  4  5  2  0
  5  6  1  0
 26 27  2  0
 10 11  1  0
 12 11  1  0
 20 19  2  0
  3  2  1  0
 32 33  2  0
 38 39  1  0
 35 34  1  0
 39 40  1  0
 28 29  1  0
 15 16  2  0
 25 24  2  0
  2  1  1  0
 24 23  1  0
 35 57  1  1
  7  6  1  0
  7  8  2  0
 25 34  1  0
 30 31  2  0
 18 17  1  0
  7 46  1  0
 20 51  1  0
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 29 56  1  0
 36 58  1  0
 37 59  1  0
 13 48  1  0
  9 47  1  0
  4 44  1  0
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 40 60  1  0
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 40 62  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,14S)-5-Methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0,]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoic acid	Generator
(1S,14S)-5-Methyl-3,6-dioxo-4-sulphanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0,]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate	Generator
(1S,14S)-5-Methyl-3,6-dioxo-4-sulphanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0,]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoic acid	Generator

Chemical Formula

C₂₈H₂₂N₂O₉S

Average Mass

562.5500 Da

Monoisotopic Mass

562.10460 Da

IUPAC Name

(1S,14S)-5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0^{2,7}]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate

Traditional Name

(1S,14S)-5-methyl-3,6-dioxo-4-sulfanylidene-11-oxa-2,5-diazatricyclo[7.5.0.0^{2,7}]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-methoxyphenoxy)-4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]C(=O)C1=C([H])C(OC2=C([H])C(=C([H])C([H])=C2OC([H])([H])[H])C(=O)O[C@@]2([H])C([H])=C([H])OC([H])=C3C([H])=C4N(C(=O)C(=S)N(C4=O)C([H])([H])[H])[C@]23[H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C28H22N2O9S/c1-29-25(32)18-11-17-14-37-9-8-21(24(17)30(18)26(33)27(29)40)39-28(34)16-5-7-20(36-3)23(12-16)38-22-10-15(13-31)4-6-19(22)35-2/h4-14,21,24H,1-3H3/t21-,24-/m0/s1

InChI Key

MGHHPGUZWMPXCS-URXFXBBRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cladorrhinum sp. KY4922	JEOL database	Onodera, H., et al, Org. Lett. 6, 4101 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
P-methoxybenzoic acid or derivatives
Diaryl ether
Alpha-amino acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Dioxopiperazine
Phenol ether
Phenoxy compound
2,5-dioxopiperazine
Benzoyl
Methoxybenzene
Anisole
Benzaldehyde
Aryl-aldehyde
N-methylpiperazine
N-alkylpiperazine
Alkyl aryl ether
1,4-diazinane
Piperazine
Pyrroline
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Organooxygen compound
Organosulfur compound
Thiocarbonyl group
Organic nitrogen compound
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen 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	ALOGPS
logP	2.38	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	120.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.61 m³·mol⁻¹	ChemAxon
Polarizability	55.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

78437179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101332729

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Onodera, H., et al. (2004). Onodera, H., et al, Org. Lett. 6, 4101 (2004). Org. Lett..

Showing NP-Card for MPC1001G (NP0039014)

MOL for NP0039014 (MPC1001G)

3D MOL for NP0039014 (MPC1001G)

3D SDF for NP0039014 (MPC1001G)

3D-SDF for NP0039014 (MPC1001G)

PDB for NP0039014 (MPC1001G)

3D PDB for NP0039014 (MPC1001G)

SMILES for NP0039014 (MPC1001G)

INCHI for NP0039014 (MPC1001G)

Structure for NP0039014 (MPC1001G)

3D Structure for NP0039014 (MPC1001G)