NP-MRD: Showing NP-Card for Secoemestrin D (NP0012265)

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Record Information

Version

2.0

Created at

2021-01-05 21:42:01 UTC

Updated at

2021-07-15 17:11:18 UTC

NP-MRD ID

NP0012265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secoemestrin D

Provided By

NPAtlas

Description

Secoemestrin D is found in Emericella. Secoemestrin D was first documented in 2013 (PMID: 24251417). Based on a literature review very few articles have been published on CHEMBL3092735.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117063D          

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M  END


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 41 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]12SSSS[C@@]3(N(C1=O)[C@@]1([H])C(=C([H])OC([H])=C([H])[C@]1([H])OC(=O)C1=C([H])C([H])=C(OC([H])([H])[H])C(O[H])=C1[H])C3([H])[H])C(=O)N2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N2O8S4/c1-28-24(33)27-13-17-14-36-10-9-21(37-23(32)16-5-8-20(35-2)19(31)11-16)22(17)29(27)25(34)26(28,38-40-41-39-27)12-15-3-6-18(30)7-4-15/h3-11,14,21-22,30-31H,12-13H2,1-2H3/t21-,22-,26+,27+/m0/s1

> <INCHI_KEY>
ONXASDRNDFVLMR-DOQQYFFYSA-N

> <FORMULA>
C27H24N2O8S4

> <MOLECULAR_WEIGHT>
632.74

> <EXACT_MASS>
632.041550437

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
59.41958426019494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
4.875239958333333

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.853406432613234

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.246296023554585

> <JCHEM_PKA_STRONGEST_BASIC>
-4.650795825628646

> <JCHEM_POLAR_SURFACE_AREA>
125.84

> <JCHEM_REFRACTIVITY>
156.73439999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 70  0  0  0  0  0  0  0  0999 V2000
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 34 60  1  6
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 39 64  1  0
 41 65  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       7.616  -4.232   1.406  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.380  -2.926   0.910  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.128  -2.344   1.006  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.045  -2.989   1.578  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.790  -2.399   1.672  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.604  -1.132   1.182  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.330  -0.441   1.234  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.310  -1.014   1.748  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.161   0.816   0.752  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.926   1.561   0.770  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.008   2.716   1.635  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.452   3.926   1.443  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.992   4.395   0.235  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.438   4.015  -1.018  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.835   2.923  -1.349  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.286   2.624  -2.694  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.109   2.188  -2.225  0.00  0.00           C+0
HETATM   18  S   UNK     0      -2.094   3.689  -2.129  0.00  0.00           S+0
HETATM   19  S   UNK     0      -3.521   3.623  -3.710  0.00  0.00           S+0
HETATM   20  S   UNK     0      -4.776   1.928  -3.429  0.00  0.00           S+0
HETATM   21  S   UNK     0      -4.590   1.271  -1.429  0.00  0.00           S+0
HETATM   22  C   UNK     0      -3.095   0.281  -1.168  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.522  -1.037  -0.642  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.251  -1.072   0.611  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.621  -0.934   0.718  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.277  -0.989   1.930  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.565  -1.188   3.094  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.216  -1.246   4.331  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.213  -1.327   3.006  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.560  -1.271   1.787  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.084   0.999  -0.353  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.284   1.121   0.884  0.00  0.00           O+0
HETATM   33  N   UNK     0      -0.903   1.554  -0.908  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.500   1.702  -0.619  0.00  0.00           C+0
HETATM   35  N   UNK     0      -2.499   0.086  -2.490  0.00  0.00           N+0
HETATM   36  C   UNK     0      -2.719  -1.169  -3.211  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.714   1.134  -3.046  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.530   1.156  -4.303  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.671  -0.484   0.613  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.926  -1.072   0.519  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.985  -0.383  -0.066  0.00  0.00           O+0
HETATM   42  H   UNK     0       7.465  -4.294   2.514  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.890  -4.974   0.975  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.629  -4.566   1.103  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.237  -3.993   1.954  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.986  -2.938   2.122  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.212   0.833   1.256  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.632   2.569   2.658  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.398   4.612   2.282  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.581   4.804  -1.754  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.840   1.764  -3.128  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.243   3.496  -3.345  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.153  -1.515  -1.445  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.631  -1.695  -0.564  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.215  -0.777  -0.166  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.347  -0.879   1.992  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.227  -1.139   4.361  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.666  -1.482   3.926  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.485  -1.402   1.843  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.079   0.889  -1.211  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.728  -1.204  -3.643  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.997  -1.183  -4.065  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.464  -2.052  -2.587  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.589   0.524   0.205  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.891   0.547  -0.437  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   34   47                                             
CONECT   11   10   12   48                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   50                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17   51   52                                             
CONECT   17   16   18   33   37                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31   35                                             
CONECT   23   22   24   53   54                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   55                                                  
CONECT   26   25   27   56                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   57                                                       
CONECT   29   27   30   58                                                  
CONECT   30   29   24   59                                                  
CONECT   31   22   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   17                                                  
CONECT   34   33   10   15   60                                             
CONECT   35   22   36   37                                                  
CONECT   36   35   61   62   63                                             
CONECT   37   35   38   17                                                  
CONECT   38   37                                                            
CONECT   39    6   40   64                                                  
CONECT   40   39   41    3                                                  
CONECT   41   40   65                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   34                                                            
CONECT   61   36                                                            
CONECT   62   36                                                            
CONECT   63   36                                                            
CONECT   64   39                                                            
CONECT   65   41                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

RDKit          3D

65 70  0  0  0  0  0  0  0  0999 V2000
    7.6156   -4.2318    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   -2.9265    0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   -2.3442    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -2.9888    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -2.3992    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -1.1323    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -0.4409    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -1.0139    1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    0.8157    0.7517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    1.5611    0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0083    2.7164    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    3.9260    1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    4.3951    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    4.0149   -1.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    2.9233   -1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    2.6238   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    2.1881   -2.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0942    3.6890   -2.1286 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5214    3.6231   -3.7104 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764    1.9279   -3.4290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5897    1.2710   -1.4288 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949    0.2805   -1.1684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5218   -1.0373   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509   -1.0724    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212   -0.9340    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2774   -0.9889    1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -1.1882    3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2160   -1.2462    4.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -1.3268    3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5599   -1.2709    1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845    0.9985   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837    1.1206    0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    1.5543   -0.9084 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999    1.7015   -0.6191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4992    0.0862   -2.4897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -1.1694   -3.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139    1.1340   -3.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    1.1556   -4.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713   -0.4844    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263   -1.0723    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846   -0.3834   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -4.2944    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899   -4.9744    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6287   -4.5656    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373   -3.9930    1.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -2.9379    2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.8327    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    2.5693    2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    4.6122    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805    4.8036   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    1.7637   -3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    3.4963   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534   -1.5145   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -1.6949   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2155   -0.7770   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3467   -0.8791    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2273   -1.1389    4.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -1.4824    3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -1.4021    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    0.8887   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7275   -1.2037   -3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -1.1826   -4.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -2.0523   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    0.5243    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915    0.5468   -0.4369 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
 17 16  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
  6 39  1  0
 39 40  2  0
 40 41  1  0
 40  3  1  0
 34 10  1  0
 34 15  1  0
 33 17  1  0
 37 17  1  0
 30 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
 10 47  1  1
 11 48  1  0
 12 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 34 60  1  6
 36 61  1  0
 36 62  1  0
 36 63  1  0
 39 64  1  0
 41 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,8S,9S,12R)-12-[(4-Hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0,.0,]octadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₄N₂O₈S₄

Average Mass

632.7400 Da

Monoisotopic Mass

632.04155 Da

IUPAC Name

(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate

Traditional Name

(1R,8S,9S,12R)-12-[(4-hydroxyphenyl)methyl]-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0^{1,10}.0^{3,9}]octadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C(=O)O[C@H]1C=COC=C2C[C@@]34SSSS[C@@](CC5=CC=C(O)C=C5)(N(C)C3=O)C(=O)N4[C@H]12

InChI Identifier

InChI=1S/C27H24N2O8S4/c1-28-24(33)27-13-17-14-36-10-9-21(37-23(32)16-5-8-20(35-2)19(31)11-16)22(17)29(27)25(34)26(28,38-40-41-39-27)12-15-3-6-18(30)7-4-15/h3-11,14,21-22,30-31H,12-13H2,1-2H3/t21-,22-,26+,27+/m0/s1

InChI Key

ONXASDRNDFVLMR-DOQQYFFYSA-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	24251417

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	3.56	ALOGPS
logP	4.88	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.25	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	156.73 m³·mol⁻¹	ChemAxon
Polarizability	59.42 Å³	ChemAxon
Number of Rings	6	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

NPA006369

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31130300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73603999

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu YM, Espinosa-Artiles P, Liu MX, Arnold AE, Gunatilaka AA: Secoemestrin D, a cytotoxic epitetrathiodioxopiperizine, and emericellenes A-E, five sesterterpenoids from Emericella sp. AST0036, a fungal endophyte of Astragalus lentiginosus1. J Nat Prod. 2013 Dec 27;76(12):2330-6. doi: 10.1021/np400762k. Epub 2013 Nov 19. [PubMed:24251417 ]

Showing NP-Card for Secoemestrin D (NP0012265)

MOL for NP0012265 (Secoemestrin D)

3D MOL for NP0012265 (Secoemestrin D)

3D SDF for NP0012265 (Secoemestrin D)

3D-SDF for NP0012265 (Secoemestrin D)

PDB for NP0012265 (Secoemestrin D)

3D PDB for NP0012265 (Secoemestrin D)

SMILES for NP0012265 (Secoemestrin D)

INCHI for NP0012265 (Secoemestrin D)

Structure for NP0012265 (Secoemestrin D)

3D Structure for NP0012265 (Secoemestrin D)