NP-MRD: Showing NP-Card for Candidusin C (NP0075179)

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Record Information

Version

2.0

Created at

2022-04-28 20:28:25 UTC

Updated at

2022-04-28 20:28:25 UTC

NP-MRD ID

NP0075179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Candidusin C

Description

Candidusin C 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. Candidusin C is found in Aspergillus campestris and Aspergillus taichungensis. Candidusin C is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514122D          

 27 30  0  0  0  0            999 V2000
    7.7403    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 17 24  2  0  0  0  0
 15 25  1  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    7.1365    0.8910   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099    0.0833    0.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0516    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3588   -0.7776    1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -0.7689    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.0122    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -0.1121    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -1.3609   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -1.5417    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -2.7860   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -3.9473   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -0.4595    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    0.7724    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.6175    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    1.0073    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.4280    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9228    0.5849    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2383    1.0715    0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959   -0.7471    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7547   -1.6345    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -1.1819    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.3274    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.9664    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    2.2308    0.6867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    3.2460   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    0.7953   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    0.8307   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    1.9699   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    0.7434   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    0.6149   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9075   -1.3923    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -1.4188    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -2.1890   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -4.6941   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -3.6592   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -4.3476    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200    2.4731    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3790    2.0522    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7028   -1.3521    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068   -2.2234   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    4.1053    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    2.9314   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    3.5818   -0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    1.4005   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    1.4597   -1.3861 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 26  1  0
 26 27  2  0
  6  7  1  0
  7 23  2  0
 23 24  1  0
 24 25  1  0
 23 13  1  0
 13 12  2  0
 12 22  1  0
 22 15  2  0
 15 14  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12  9  1  0
  9 10  1  0
 10 11  1  0
  9  8  2  0
 27  3  1  0
  8  7  1  0
 14 13  1  0
 21 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 26 44  1  0
 27 45  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
 16 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
  8 33  1  0
M  END


  Mrv1533004251514122D          

 27 30  0  0  0  0            999 V2000
    7.7403    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -1.3283    0.0000 C   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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 17 24  2  0  0  0  0
 15 25  1  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC)C2=C(C3=C(O2)C=C(O)C(O)=C3)C(OC)=C1

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

> <INCHI_KEY>
WGKJZQZVJSKRPI-UHFFFAOYSA-N

> <FORMULA>
C21H18O6

> <MOLECULAR_WEIGHT>
366.369

> <EXACT_MASS>
366.1103383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.040435159857346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,13-dimethoxy-11-(4-methoxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-4,5-diol

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.718328018666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.549279926690033

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.668446900249055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.926306636481102

> <JCHEM_POLAR_SURFACE_AREA>
81.29

> <JCHEM_REFRACTIVITY>
99.71439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,13-dimethoxy-11-(4-methoxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-4,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      14.449   0.314   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.418  -0.831   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.912  -0.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.881  -1.655   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.375  -1.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.899   0.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.930   1.274   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.436   0.954   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.935   3.699   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.428   4.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.727   3.059   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.838  -2.159   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.344  -2.479   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   24                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   14   17                                                  
CONECT   25   15    9   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
2,2'-Epoxy-3',4'',6'-trimethoxy-1,1'-4',1''-terphenyl-4,5-diol	MeSH

Chemical Formula

C₂₁H₁₈O₆

Average Mass

366.3690 Da

Monoisotopic Mass

366.11034 Da

IUPAC Name

10,13-dimethoxy-11-(4-methoxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-4,5-diol

Traditional Name

10,13-dimethoxy-11-(4-methoxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-4,5-diol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(OC)C2=C(C3=C(O2)C=C(O)C(O)=C3)C(OC)=C1

InChI Identifier

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

InChI Key

WGKJZQZVJSKRPI-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 campestris	Fungi	KNApSAcK
Aspergillus taichungensis	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
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
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

aromatic ether (CHEBI:67540 )
catechols (CHEBI:67540 )
dibenzofurans (CHEBI:67540 )

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)	8.67	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	39.04 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56659541

PDB ID

Not Available

ChEBI ID

67540

Good Scents ID

Not Available

References

General References

Showing NP-Card for Candidusin C (NP0075179)

MOL for NP0075179 (Candidusin C)

3D MOL for NP0075179 (Candidusin C)

3D SDF for NP0075179 (Candidusin C)

3D-SDF for NP0075179 (Candidusin C)

PDB for NP0075179 (Candidusin C)

3D PDB for NP0075179 (Candidusin C)

SMILES for NP0075179 (Candidusin C)

INCHI for NP0075179 (Candidusin C)

Structure for NP0075179 (Candidusin C)

3D Structure for NP0075179 (Candidusin C)