NP-MRD: Showing NP-Card for salazinic acid (NP0198893)

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Record Information

Version

2.0

Created at

2022-09-04 17:25:43 UTC

Updated at

2022-09-04 17:25:43 UTC

NP-MRD ID

NP0198893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

salazinic acid

Description

5,13,17-Trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]Octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. salazinic acid is found in Cetrelia cetrarioides, Hypotrachyna cirrhata, Parmotrema reticulatum, Parmotrema tinctorum, Ramalina siliquosa, Usnea densirostra, Usnea undulata and Xanthoparmelia vagans. 5,13,17-Trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]Octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517482D          

 28 31  0  0  0  0            999 V2000
    3.1475    2.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    3.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    4.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 11 28  1  0  0  0  0
 22 28  2  0  0  0  0
M  END

     RDKit          3D

 40 43  0  0  0  0  0  0  0  0999 V2000
   -4.0434   -1.9592    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261   -0.6275   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    0.5355   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    1.7786   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345    2.8795   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    1.9517   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7731    3.2873   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510    3.5414   -0.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4912    0.8762   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632   -0.3777   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.6335    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -2.6172   -0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -1.8228    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -0.9516    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.6240    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -3.0622    0.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326   -3.7361    0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -1.0087    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -1.5901    0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.3576   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722    1.0290   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    0.3843   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.2218   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    2.4468   -0.6184 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2932    3.1542    0.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    2.4904   -0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.2534   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    0.9956   -0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418   -1.7233    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338   -2.5323    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948   -2.5170   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.4099   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5234    2.7840   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    4.1177   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -3.5724   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -3.1090    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -3.9573    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635   -2.4869    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    2.8703   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    2.5438    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 22  2  0
 22 23  1  0
 22 21  1  0
 21 20  2  0
 20 27  1  0
 27 28  2  0
 27 26  1  0
 26 24  1  0
 24 25  1  0
 20 18  1  0
 18 19  1  0
 18 15  2  0
 15 16  1  0
 16 17  1  0
 10  2  1  0
 15 14  1  0
 23  9  1  0
 24 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  7 34  1  0
 24 39  1  6
 25 40  1  0
 19 38  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
M  END


  Mrv1533004191517482D          

 28 31  0  0  0  0            999 V2000
    3.1475    2.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988    3.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0913    4.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    3.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    0.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 11 28  1  0  0  0  0
 22 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0198893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C2=C(C(=O)OC2O)C(O)=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3

> <INCHI_KEY>
QQTKVXCQLZIJPP-UHFFFAOYSA-N

> <FORMULA>
C18H12O10

> <MOLECULAR_WEIGHT>
388.284

> <EXACT_MASS>
388.043046586

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9950679122475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
2.3036462426666664

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.543795576744165

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.258939602300997

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2634727636562006

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
92.05639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       5.875   5.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.049   4.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.761   2.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.935   1.341   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.647  -0.025   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.396   1.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.570   0.107   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.031   0.173   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.684   2.772   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.153   2.608   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.070   3.703   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.250   5.232   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.559   6.044   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.010   5.528   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.104   6.611   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.510   4.072   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.984   6.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.803   7.683   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.037   8.604   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.399   5.545   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.633   6.467   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.579   4.016   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.837   3.127   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.295   3.622   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.380   1.656   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.840   1.636   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.951   0.379   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.345   3.095   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    2    9                                                  
CONECT   17   12   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   11   22                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
Salazinate	Generator

Chemical Formula

C₁₈H₁₂O₁₀

Average Mass

388.2840 Da

Monoisotopic Mass

388.04305 Da

IUPAC Name

5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

Traditional Name

5,13,17-trihydroxy-12-(hydroxymethyl)-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C2=C(C(=O)OC2O)C(O)=C1CO

InChI Identifier

InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3

InChI Key

QQTKVXCQLZIJPP-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
Cetrelia cetrarioides	LOTUS Database	35616633
Hypotrachyna cirrhata	LOTUS Database	35616633
Parmotrema reticulatum	LOTUS Database	35616633
Parmotrema tinctorum	LOTUS Database	35616633
Ramalina siliquosa	LOTUS Database	35616633
Usnea densirostra	LOTUS Database	35616633
Usnea undulata	LOTUS Database	35616633
Xanthoparmelia vagans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Isobenzofuranone
Benzofuranone
Phthalide
Isocoumaran
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Aryl-aldehyde
Dioxepine
Phenol
Benzenoid
Vinylogous acid
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Hydrocarbon derivative
Aldehyde
Aromatic alcohol
Primary alcohol
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	1.09	ALOGPS
logP	2.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.26	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.06 m³·mol⁻¹	ChemAxon
Polarizability	35 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

5320418

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for salazinic acid (NP0198893)

MOL for NP0198893 (salazinic acid)

3D MOL for NP0198893 (salazinic acid)

3D SDF for NP0198893 (salazinic acid)

3D-SDF for NP0198893 (salazinic acid)

PDB for NP0198893 (salazinic acid)

3D PDB for NP0198893 (salazinic acid)

SMILES for NP0198893 (salazinic acid)

INCHI for NP0198893 (salazinic acid)

Structure for NP0198893 (salazinic acid)

3D Structure for NP0198893 (salazinic acid)