NP-MRD: Showing NP-Card for 4-methyl-candidusin A (NP0017196)

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Record Information

Version

2.0

Created at

2021-01-06 01:58:35 UTC

Updated at

2021-07-15 17:24:49 UTC

NP-MRD ID

NP0017196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-methyl-candidusin A

Provided By

NPAtlas

Description

11-(4-Hydroxyphenyl)-5,10,13-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(13),2,4,6,9,11-hexaen-4-ol belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan. 4-methyl-candidusin A is found in Aspergillus and Aspergillus tritici. 4-methyl-candidusin A was first documented in 2017 (PMID: 29112138). Based on a literature review very few articles have been published on 11-(4-hydroxyphenyl)-5,10,13-trimethoxy-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(13),2,4,6,9,11-hexaen-4-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104213D          

 45 48  0  0  0  0            999 V2000
    6.3964    1.2540    2.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    0.7361    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    0.4886    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.7207    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    0.4581    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.5965    1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    0.2102    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    0.1697    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.5745    2.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499    1.9480    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2816   -0.6660   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.0664   -2.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -1.5511   -3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2709   -0.6772   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827   -0.6359   -2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 45  1  0  0  0  0
M  END

     RDKit          3D

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    2.3652   -0.0445   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -0.2788   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8261   -0.2663   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4508    1.2034    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242104213D          

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 22 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(OC([H])([H])[H])=C2C3=C(OC2=C1OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C(O[H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O6/c1-24-17-10-16-14(8-15(17)23)19-18(25-2)9-13(20(26-3)21(19)27-16)11-4-6-12(22)7-5-11/h4-10,22-23H,1-3H3

> <INCHI_KEY>
QOPBYJBEUNTVLD-UHFFFAOYSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.369

> <EXACT_MASS>
366.1103383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.771774575776085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-(4-hydroxyphenyl)-5,10,13-trimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-4-ol

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.718328018666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.827872932619089

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.186570683879753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.92915722242097

> <JCHEM_POLAR_SURFACE_AREA>
81.29

> <JCHEM_REFRACTIVITY>
99.71440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(4-hydroxyphenyl)-5,10,13-trimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    6.3964    1.2540    2.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    0.7361    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    0.4886    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.7207    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    0.4581    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.5965    1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    0.2102    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    0.1697    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.5745    2.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499    1.9480    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -0.2953   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.3515   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.8563    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844   -0.9060    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915   -0.4579    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3808   -0.5082    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676    0.0368   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    0.0878   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.7122   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -0.6660   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.0664   -2.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -1.5511   -3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.2037   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.0445   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -0.2788   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -0.0154   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.2663   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091    2.2823    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    1.2034    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    0.6442    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    1.1162    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    2.4148    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    2.5384    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    2.0294    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -1.2119    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -1.2965    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8619   -1.3549   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9586    0.4045   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    0.4906   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -1.0744   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.2285   -3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -0.7402   -4.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.0649   -4.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -0.6772   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827   -0.6359   -2.2855 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 24  5  2  0
 23  7  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 25 44  1  0
 27 45  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       6.396   1.254   2.476  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.187   0.736   1.173  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.900   0.489   0.745  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.781   0.721   1.527  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.505   0.458   1.057  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.299   0.597   1.611  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.376   0.210   0.766  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.999   0.170   0.886  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.660   0.575   2.038  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.050   1.948   2.132  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.717  -0.295  -0.198  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.186  -0.352  -0.102  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.805  -0.856   1.031  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.184  -0.906   1.113  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.992  -0.458   0.078  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.381  -0.508   0.161  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.368   0.037  -1.032  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.998   0.088  -1.118  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.094  -0.712  -1.375  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.282  -0.666  -1.481  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.967  -1.066  -2.626  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.299  -1.551  -3.768  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.985  -0.204  -0.402  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.365  -0.045  -0.217  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.450  -0.279  -0.999  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.716  -0.015  -0.526  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.826  -0.266  -1.355  0.00  0.00           O+0
HETATM   28  H   UNK     0       6.009   2.282   2.511  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.451   1.203   2.788  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.799   0.644   3.198  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.932   1.116   2.523  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.659   2.415   3.051  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.640   2.538   1.277  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.157   2.029   2.063  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.212  -1.212   1.851  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.708  -1.297   1.989  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.862  -1.355  -0.174  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.959   0.405  -1.881  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.561   0.491  -2.023  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.649  -1.074  -2.219  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.517  -2.228  -3.464  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.159  -0.740  -4.380  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.036  -2.065  -4.419  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.271  -0.677  -1.998  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.683  -0.636  -2.285  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9   32   33   34                                             
CONECT   11    8   12   19                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   37                                                       
CONECT   17   15   18   38                                                  
CONECT   18   17   12   39                                                  
CONECT   19   11   20   40                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   41   42   43                                             
CONECT   23   20   24    7                                                  
CONECT   24   23   25    5                                                  
CONECT   25   24   26   44                                                  
CONECT   26   25   27    3                                                  
CONECT   27   26   45                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   25                                                            
CONECT   45   27                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
    6.3964    1.2540    2.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    0.7361    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    0.4886    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    0.7207    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051    0.4581    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    0.5965    1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    0.2102    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994    0.1697    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    0.5745    2.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499    1.9480    2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7168   -0.2953   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -0.3515   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.8563    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844   -0.9060    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9915   -0.4579    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3808   -0.5082    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3676    0.0368   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    0.0878   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.7122   -1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816   -0.6660   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -1.0664   -2.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -1.5511   -3.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.2037   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.0445   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -0.2788   -0.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -0.0154   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.2663   -1.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091    2.2823    2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    1.2034    2.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    0.6442    3.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    1.1162    2.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    2.4148    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    2.5384    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    2.0294    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -1.2119    1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -1.2965    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8619   -1.3549   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9586    0.4045   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    0.4906   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488   -1.0744   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.2285   -3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -0.7402   -4.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -2.0649   -4.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -0.6772   -1.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827   -0.6359   -2.2855 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 24  5  2  0
 23  7  1  0
 18 12  1  0
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  4 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 25 44  1  0
 27 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₆

Average Mass

366.3690 Da

Monoisotopic Mass

366.11034 Da

IUPAC Name

11-(4-hydroxyphenyl)-5,10,13-trimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-4-ol

Traditional Name

11-(4-hydroxyphenyl)-5,10,13-trimethoxy-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-4-ol

CAS Registry Number

Not Available

SMILES

COC1=C2C3=CC(O)=C(OC)C=C3OC2=C(OC)C(=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C21H18O6/c1-24-17-10-16-14(8-15(17)23)19-18(25-2)9-13(20(26-3)21(19)27-16)11-4-6-12(22)7-5-11/h4-10,22-23H,1-3H3

InChI Key

QOPBYJBEUNTVLD-UHFFFAOYSA-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
Aspergillus	NPAtlas	29112138
Aspergillus tritici	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Phenylbenzofurans

Direct Parent

Phenylbenzofurans

Alternative Parents

Substituents

Phenylbenzofuran
Dibenzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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	3.84	ALOGPS
logP	3.72	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.71 m³·mol⁻¹	ChemAxon
Polarizability	39.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA023259

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62816292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590543

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang W, Liao Y, Tang C, Huang X, Luo Z, Chen J, Cai P: Cytotoxic and Antibacterial Compounds from the Coral-Derived Fungus Aspergillus tritici SP2-8-1. Mar Drugs. 2017 Nov 7;15(11). pii: md15110348. doi: 10.3390/md15110348. [PubMed:29112138 ]

Showing NP-Card for 4-methyl-candidusin A (NP0017196)

MOL for NP0017196 (4-methyl-candidusin A)

3D MOL for NP0017196 (4-methyl-candidusin A)

3D SDF for NP0017196 (4-methyl-candidusin A)

3D-SDF for NP0017196 (4-methyl-candidusin A)

PDB for NP0017196 (4-methyl-candidusin A)

3D PDB for NP0017196 (4-methyl-candidusin A)

SMILES for NP0017196 (4-methyl-candidusin A)

INCHI for NP0017196 (4-methyl-candidusin A)

Structure for NP0017196 (4-methyl-candidusin A)

3D Structure for NP0017196 (4-methyl-candidusin A)