NP-MRD: Showing NP-Card for Didymic acid (NP0071135)

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Record Information

Version

2.0

Created at

2022-04-28 16:32:18 UTC

Updated at

2022-04-28 16:32:18 UTC

NP-MRD ID

NP0071135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Didymic acid

Description

Didymic acid, also known as didymate, belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. Didymic acid is found in Cladonia rangiferina and Cladonia rigida. Didymic acid was first documented in 2014 (PMID: 25029172). Based on a literature review very few articles have been published on Didymic acid (PMID: 34323187).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218322D          

 27 29  0  0  0  0            999 V2000
   -0.5246   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -4.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -4.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -3.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.5671    2.6507   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    1.1684   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    0.5870   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845   -0.9176   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -1.6274   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -1.3584    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.7145    1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601   -2.7898    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -3.1121    2.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -3.5181    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -1.0700    3.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -1.3004    3.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -0.1227    3.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.2029    2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    1.0132    2.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.9227    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198    1.5710    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    1.2914    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975    1.9390    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    2.9138    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062    0.3561   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -0.3302   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -1.3741   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -1.0133   -2.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -0.1170   -3.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -0.0063    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.4609    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    3.0101   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6648    2.9178   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792    3.2049   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    0.6907   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.8827   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    1.0084   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    0.8104    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -1.0769   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -1.2330   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -2.6184   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -0.8871   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -4.4857    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -1.8405    4.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098    0.3921    4.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789    2.3126    2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    3.0367    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    3.8798    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    2.5281    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    0.1321   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365   -1.9042   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -2.3342   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -0.6557   -3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -2.0111   -3.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.1556   -4.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.5561   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    0.8573   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 27  2  0
 27 26  1  0
 26 16  2  0
 16 15  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 27  6  1  0
 22 26  1  0
 15 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
M  END


  Mrv1652304282218322D          

 27 29  0  0  0  0            999 V2000
   -0.5246   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183   -1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8022   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    0.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9043   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -4.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -3.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -4.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -3.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=C(C(O)=O)C(O)=CC2=C1C1=C(O2)C=C(OC)C=C1CCC

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O5/c1-4-6-7-9-15-20(22(24)25)16(23)12-18-21(15)19-13(8-5-2)10-14(26-3)11-17(19)27-18/h10-12,23H,4-9H2,1-3H3,(H,24,25)

> <INCHI_KEY>
IDZVZCQOFFSQMO-UHFFFAOYSA-N

> <FORMULA>
C22H26O5

> <MOLECULAR_WEIGHT>
370.445

> <EXACT_MASS>
370.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.47903206218622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-11-methoxy-3-pentyl-13-propyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.691848186333333

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.676209526924609

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1402756964999186

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842890941415185

> <JCHEM_POLAR_SURFACE_AREA>
79.9

> <JCHEM_REFRACTIVITY>
104.61549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-11-methoxy-3-pentyl-13-propyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.979  -4.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.354  -3.837   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.034  -2.331   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.497  -2.170   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.124  -3.577   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.124  -0.763   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.219   0.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.313   0.322   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.939  -1.085   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.471  -1.246   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.376   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.908  -0.161   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.845   1.890   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.940   3.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.688  -4.607   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.688  -6.147   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.354  -6.917   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.979  -6.147   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.354  -8.457   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.022  -6.917   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.022  -8.457   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.355  -6.147   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.022  -3.837   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.355  -4.607   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.689  -3.837   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.023  -4.607   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.356  -3.837   0.000  0.00  0.00           C+0
CONECT    1    2    5   18                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13                                                            
CONECT   15    2   16   23                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17    1                                                       
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
Didymate	Generator

Chemical Formula

C₂₂H₂₆O₅

Average Mass

370.4450 Da

Monoisotopic Mass

370.17802 Da

IUPAC Name

5-hydroxy-11-methoxy-3-pentyl-13-propyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylic acid

Traditional Name

5-hydroxy-11-methoxy-3-pentyl-13-propyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1=C(C(O)=O)C(O)=CC2=C1C1=C(O2)C=C(OC)C=C1CCC

InChI Identifier

InChI=1S/C22H26O5/c1-4-6-7-9-15-20(22(24)25)16(23)12-18-21(15)19-13(8-5-2)10-14(26-3)11-17(19)27-18/h10-12,23H,4-9H2,1-3H3,(H,24,25)

InChI Key

IDZVZCQOFFSQMO-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
Cladonia rangiferina	Fungi	KNApSAcK
Cladonia rigida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Hydroxybenzoic acid
Salicylic acid or derivatives
Anisole
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Furan
Heteroaromatic compound
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	5.46	ALOGPS
logP	6.69	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.62 m³·mol⁻¹	ChemAxon
Polarizability	41.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00030127

Chemspider ID

57568397

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15558736

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dieu A, Millot M, Champavier Y, Mambu L, Chaleix V, Sol V, Gloaguen V: Uncommon chlorinated xanthone and other antibacterial compounds from the lichen Cladonia incrassata. Planta Med. 2014 Jul;80(11):931-5. doi: 10.1055/s-0034-1382827. Epub 2014 Jul 16. [PubMed:25029172 ]
Urena-Vacas I, Burgos EG, Divakar PK, Gomez-Serranillos MP: Dibenzofurans from Lichens - A Pharmacological Overview. Curr Top Med Chem. 2021;21(26):2397-2408. doi: 10.2174/1568026621666210728095214. [PubMed:34323187 ]

Showing NP-Card for Didymic acid (NP0071135)

MOL for NP0071135 (Didymic acid)

3D MOL for NP0071135 (Didymic acid)

3D SDF for NP0071135 (Didymic acid)

3D-SDF for NP0071135 (Didymic acid)

PDB for NP0071135 (Didymic acid)

3D PDB for NP0071135 (Didymic acid)

SMILES for NP0071135 (Didymic acid)

INCHI for NP0071135 (Didymic acid)

Structure for NP0071135 (Didymic acid)

3D Structure for NP0071135 (Didymic acid)