NP-MRD: Showing NP-Card for Dethiosecoemestrin (NP0021234)

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Record Information

Version

2.0

Created at

2021-01-06 06:30:37 UTC

Updated at

2021-07-15 17:35:48 UTC

NP-MRD ID

NP0021234

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dethiosecoemestrin

Provided By

NPAtlas

Description

Dethiosecoemestrin is found in Emericella, Aspergillus foveolatus and Aspergillus striatus. Dethiosecoemestrin was first documented in 1986 (PMID: 3769063). Based on a literature review very few articles have been published on Dethiosecoemestrin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120413D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242120413D          

 59 63  0  0  0  0            999 V2000
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    3.9058   -1.0400    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    0.2693    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.7134    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    2.0258    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764    2.4382    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    3.6329    0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968    2.8942    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    2.4949    2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    1.1623    2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.7111    2.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -5.4638    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -5.6020    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -5.5070    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -4.4801   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.9326   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.3042   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.8296   -4.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.1168   -6.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    2.9885   -3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    3.0336   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.9303    3.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    0.3104    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.4604    4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -0.6617   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    0.3666   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    0.0257    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    1.7192   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    3.9339    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    3.1934    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    1.3752    3.1615 H   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 29  3  1  0  0  0  0
 38 31  1  0  0  0  0
 27 10  1  0  0  0  0
 27 15  1  0  0  0  0
 26 17  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
 10 45  1  6  0  0  0
 11 46  1  0  0  0  0
 12 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 27 53  1  6  0  0  0
 28 54  1  0  0  0  0
 32 55  1  0  0  0  0
 34 56  1  0  0  0  0
 36 57  1  0  0  0  0
 37 58  1  0  0  0  0
 39 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=O)C([H])=C1OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])C(=O)O[C@@]1([H])C([H])=C([H])OC([H])=C2C([H])=C3N(C(=O)C(=O)N(C3=O)C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H20N2O10/c1-28-24(32)17-10-16-13-37-8-7-20(23(16)29(17)26(34)25(28)33)39-27(35)15-4-6-19(36-2)22(11-15)38-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3/t20-,23-/m0/s1

> <INCHI_KEY>
APGIPIWYVRPJKL-REWPJTCUSA-N

> <FORMULA>
C27H20N2O10

> <MOLECULAR_WEIGHT>
532.461

> <EXACT_MASS>
532.111794852

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.14496322885999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
1.3441109850000006

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.270731588112925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.722042207274138

> <JCHEM_POLAR_SURFACE_AREA>
148.98

> <JCHEM_REFRACTIVITY>
135.13840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
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   -0.1044   -0.2722   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1294   -0.0611   -4.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    0.5028   -5.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1825    1.4804   -2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    2.0858   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    1.3006   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    1.5304    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763    2.5479    1.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    0.6025    2.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.8605    3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197   -0.5464    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.3510    2.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.7646    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -1.7913   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    0.1520   -0.7162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.1983   -2.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9195   -0.7031   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.5246    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -1.0400    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    0.2693    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.7134    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    2.0258    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764    2.4382    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    3.6329    0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968    2.8942    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    2.4949    2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    1.1623    2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.7111    2.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -5.4638    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -5.6020    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -5.5070    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -4.4801   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.9326   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.3042   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.8296   -4.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.1168   -6.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    2.9885   -3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    3.0336   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.9303    3.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    0.3104    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.4604    4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -0.6617   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    0.3666   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    0.0257    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    1.7192   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    3.9339    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    3.1934    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    1.3752    3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 33 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 29  3  1  0
 38 31  1  0
 27 10  1  0
 27 15  1  0
 26 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
 10 45  1  6
 11 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 27 53  1  6
 28 54  1  0
 32 55  1  0
 34 56  1  0
 36 57  1  0
 37 58  1  0
 39 59  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.328  -5.145   1.184  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.516  -3.746   1.206  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.611  -2.886   0.572  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.513  -3.402  -0.087  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.616  -2.568  -0.713  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.806  -1.201  -0.689  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.104  -0.272  -1.330  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.134   0.955  -1.265  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.238  -0.656  -2.021  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.119   0.257  -2.643  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.129  -0.061  -4.091  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.880   0.503  -5.020  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.834   1.513  -4.913  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.322   2.049  -3.703  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.183   1.480  -2.518  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.708   2.086  -1.312  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.397   1.301  -0.312  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.734   1.530   1.113  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.376   2.548   1.488  0.00  0.00           O+0
HETATM   20  N   UNK     0      -4.340   0.603   2.099  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.690   0.861   3.501  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.620  -0.546   1.710  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.288  -1.351   2.637  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.294  -0.765   0.318  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.654  -1.791  -0.006  0.00  0.00           O+0
HETATM   26  N   UNK     0      -3.676   0.152  -0.716  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.513   0.198  -2.131  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.920  -0.703  -0.018  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.819  -1.525   0.609  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.906  -1.040   1.265  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.274   0.269   1.444  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.466   0.713   0.925  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.894   2.026   1.073  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.176   2.438   0.495  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.543   3.633   0.643  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.097   2.894   1.761  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.893   2.495   2.300  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.490   1.162   2.132  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.290   0.711   2.657  0.00  0.00           O+0
HETATM   40  H   UNK     0       2.428  -5.464   1.738  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.197  -5.602   1.699  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.288  -5.507   0.138  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.324  -4.480  -0.132  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.255  -2.933  -1.239  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.737   1.304  -2.474  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.466  -0.830  -4.461  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.729   0.117  -6.039  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.839   2.989  -3.783  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.261   3.034  -1.288  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.910   1.930   3.657  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.643   0.310   3.681  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.914   0.460   4.167  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.018  -0.662  -2.634  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.055   0.367  -0.016  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.116   0.026   0.370  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.776   1.719  -0.041  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.403   3.934   1.896  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.273   3.193   2.841  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.719   1.375   3.162  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   27   45                                             
CONECT   11   10   12   46                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   48                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   49                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   50   51   52                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   17                                                  
CONECT   27   26   10   15   53                                             
CONECT   28    6   29   54                                                  
CONECT   29   28   30    3                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   55                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35   56                                                  
CONECT   35   34                                                            
CONECT   36   33   37   57                                                  
CONECT   37   36   38   58                                                  
CONECT   38   37   39   31                                                  
CONECT   39   38   59                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   16                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   32                                                            
CONECT   56   34                                                            
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   39                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

RDKit          3D

59 63  0  0  0  0  0  0  0  0999 V2000
    3.3283   -5.1450    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -3.7457    1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -2.8863    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -3.4023   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161   -2.5679   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -1.2014   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -0.2722   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.9552   -1.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2380   -0.6559   -2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    0.2570   -2.6427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1294   -0.0611   -4.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795    0.5028   -5.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343    1.5127   -4.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3220    2.0494   -3.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825    1.4804   -2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    2.0858   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3971    1.3006   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7344    1.5304    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763    2.5479    1.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    0.6025    2.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.8605    3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197   -0.5464    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.3510    2.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941   -0.7646    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -1.7913   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    0.1520   -0.7162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132    0.1983   -2.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9195   -0.7031   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -1.5246    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -1.0400    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    0.2693    1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    0.7134    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    2.0258    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1764    2.4382    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    3.6329    0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968    2.8942    1.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8925    2.4949    2.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    1.1623    2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.7111    2.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   -5.4638    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -5.6020    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -5.5070    0.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -4.4801   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -2.9326   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.3042   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.8296   -4.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290    0.1168   -6.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    2.9885   -3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    3.0336   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100    1.9303    3.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430    0.3104    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.4604    4.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -0.6617   -2.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    0.3666   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    0.0257    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763    1.7192   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    3.9339    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726    3.1934    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    1.3752    3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 33 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 29  3  1  0
 38 31  1  0
 27 10  1  0
 27 15  1  0
 26 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
 10 45  1  6
 11 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 27 53  1  6
 28 54  1  0
 32 55  1  0
 34 56  1  0
 36 57  1  0
 37 58  1  0
 39 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

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

Chemical Formula

C₂₇H₂₀N₂O₁₀

Average Mass

532.4610 Da

Monoisotopic Mass

532.11179 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=C(O)C=CC(C=O)=C2)C=C(C=C1)C(=O)O[C@H]1C=COC=C2C=C3N([C@H]12)C(=O)C(=O)N(C)C3=O

InChI Identifier

InChI=1S/C27H20N2O10/c1-28-24(32)17-10-16-13-37-8-7-20(23(16)29(17)26(34)25(28)33)39-27(35)15-4-6-19(36-2)22(11-15)38-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3/t20-,23-/m0/s1

InChI Key

APGIPIWYVRPJKL-REWPJTCUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Emericella	NPAtlas	3769063
Emericella foveolata	LOTUS Database	35616633
Emericella striata	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.99	ALOGPS
logP	1.34	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.27	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	148.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.14 m³·mol⁻¹	ChemAxon
Polarizability	50.14 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

NPAtlas ID

NPA015716

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Seya H, Nozawa K, Udagawa S, Nakajima S, Kawai K: Studies on fungal products. IX. Dethiosecoemestrin, a new metabolite related to emestrin, from Emericella striata. Chem Pharm Bull (Tokyo). 1986 Jun;34(6):2411-6. doi: 10.1248/cpb.34.2411. [PubMed:3769063 ]

Showing NP-Card for Dethiosecoemestrin (NP0021234)

MOL for NP0021234 (Dethiosecoemestrin)

3D MOL for NP0021234 (Dethiosecoemestrin)

3D SDF for NP0021234 (Dethiosecoemestrin)

3D-SDF for NP0021234 (Dethiosecoemestrin)

PDB for NP0021234 (Dethiosecoemestrin)

3D PDB for NP0021234 (Dethiosecoemestrin)

SMILES for NP0021234 (Dethiosecoemestrin)

INCHI for NP0021234 (Dethiosecoemestrin)

Structure for NP0021234 (Dethiosecoemestrin)

3D Structure for NP0021234 (Dethiosecoemestrin)