NP-MRD: Showing NP-Card for thelephoric acid (NP0157041)

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Record Information

Version

2.0

Created at

2022-09-02 14:20:26 UTC

Updated at

2022-09-02 14:20:26 UTC

NP-MRD ID

NP0157041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

thelephoric acid

Description

Thelephoric acid, also known as thelephate, belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Thelephoric acid is an extremely weak basic (essentially neutral) compound (based on its pKa). It is derived from atromentin, and its precusor can be from cyclovariegatin. Outside of the human body, thelephoric acid has been detected, but not quantified in, mushrooms. This could make thelephoric acid a potential biomarker for the consumption of these foods. Fragmentation patterns have suggested that polymers of thelephoric acid exists. Chemicals that inhibit prolyl endopeptidase have attracted research interest due to their potential therapeutic effects. thelephoric acid is found in Omphalotus subilludens and Polyozellus multiplex. Thelephoric acid has been shown to inhibit prolyl endopeptidase, an enzyme that has a role in processing proteins (specifically, amyloid precursor protein) in Alzheimer's disease.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305202D          

 26 30  0  0  0  0            999 V2000
    7.6570    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160    2.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259    0.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    2.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925    0.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  2  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

     RDKit          3D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.9972   -1.5765   -1.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346   -0.8529   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -0.7810   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -1.3615   -1.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.9888   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3790   -1.3153   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -0.7511   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064   -1.1229   -0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    0.1368    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0712    0.7101    1.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7551    0.4689    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834   -0.0988    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    0.0268    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978    0.8254    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    1.5492    1.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9501    0.7642    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916    1.3373    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    0.9427    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444    1.2327    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    0.6784    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884    0.9687    0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0771   -0.2168   -0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0762   -0.7805   -1.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -0.5295   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    0.0537   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.0527   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470   -2.0120   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4553   -0.7356   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427    0.5540    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    1.1587    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.9287    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0133    1.6202    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498   -0.5567   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4351   -1.2236   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5 12  2  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
 12 13  1  0
 13  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  2  0
  2 26  1  0
 26 16  2  0
 16 17  1  0
 17 18  1  0
 18 25  2  0
 25 24  1  0
 24 22  2  0
 22 23  1  0
 22 20  1  0
 20 21  1  0
 20 19  2  0
 16 14  1  0
 14 15  2  0
  9  7  1  0
 14 13  1  0
  4  5  1  0
 25 26  1  0
 19 18  1  0
  8 28  1  0
  6 27  1  0
 11 30  1  0
 10 29  1  0
 24 34  1  0
 23 33  1  0
 21 32  1  0
 19 31  1  0
M  END


  Mrv0541 05061305202D          

 26 30  0  0  0  0            999 V2000
    7.6570    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4640    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160    2.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5259    0.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9829    2.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6925    0.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535    2.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  5  2  0  0  0  0
 12  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  2  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H

> <INCHI_KEY>
PDICCECAPKBDBB-UHFFFAOYSA-N

> <FORMULA>
C18H8O8

> <MOLECULAR_WEIGHT>
352.2513

> <EXACT_MASS>
352.021917232

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97618334260318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.8626938366666663

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.41383839162746

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812415149006619

> <JCHEM_PKA_STRONGEST_BASIC>
-4.675627526802406

> <JCHEM_POLAR_SURFACE_AREA>
141.33999999999997

> <JCHEM_REFRACTIVITY>
86.5118

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.293   3.641   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.139   0.712   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.245   0.712   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.188   3.641   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.263   2.497   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.170   1.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.799   3.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.633   1.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.275   1.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.157   2.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.738   1.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.694   3.321   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.723   2.497   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.710   1.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.692   3.641   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.740   0.712   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.247   1.032   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.186   3.321   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.830   4.466   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.603  -0.112   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      17.782   1.536   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.651   2.817   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.168   5.106   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.264  -0.752   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.493   0.127   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.940   4.227   0.000  0.00  0.00           O+0
CONECT    1    5    7                                                       
CONECT    2    6    8                                                       
CONECT    3    9   11                                                       
CONECT    4   10   12                                                       
CONECT    5    1   11   13                                                  
CONECT    6    2   12   14                                                  
CONECT    7    1    9   19                                                  
CONECT    8    2   10   20                                                  
CONECT    9    3    7   21                                                  
CONECT   10    4    8   22                                                  
CONECT   11    3    5   25                                                  
CONECT   12    4    6   26                                                  
CONECT   13    5   15   17                                                  
CONECT   14    6   16   18                                                  
CONECT   15   13   18   23                                                  
CONECT   16   14   17   24                                                  
CONECT   17   13   16   25                                                  
CONECT   18   14   15   26                                                  
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25   11   17                                                       
CONECT   26   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Value	Source
Thelephate	Generator
Thelephic acid	Generator
2,3,8,9-Tetrahydroxybenzo[1,2-b:4,5-b']bisbenzofuran-6,12-dione, 9ci	HMDB

Chemical Formula

C₁₈H₈O₈

Average Mass

352.2513 Da

Monoisotopic Mass

352.02192 Da

IUPAC Name

6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

Traditional Name

6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C=C1O)C1=C(O2)C(=O)C2=C(OC3=C2C=C(O)C(O)=C3)C1=O

InChI Identifier

InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H

InChI Key

PDICCECAPKBDBB-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Omphalotus subilludens	LOTUS Database	35616633
Polyozellus multiplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Not Available

Substituents

Not Available

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	2.71	ALOGPS
logP	1.86	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.34 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.51 m³·mol⁻¹	ChemAxon
Polarizability	33.98 Å³	ChemAxon
Number of Rings	5	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

HMDB0030552

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002428

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Thelephoric acid

METLIN ID

Not Available

PubChem Compound

135464206

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for thelephoric acid (NP0157041)

MOL for NP0157041 (thelephoric acid)

3D MOL for NP0157041 (thelephoric acid)

3D SDF for NP0157041 (thelephoric acid)

3D-SDF for NP0157041 (thelephoric acid)

PDB for NP0157041 (thelephoric acid)

3D PDB for NP0157041 (thelephoric acid)

SMILES for NP0157041 (thelephoric acid)

INCHI for NP0157041 (thelephoric acid)

Structure for NP0157041 (thelephoric acid)

3D Structure for NP0157041 (thelephoric acid)