NP-MRD: Showing NP-Card for Norstictic acid (NP0076917)

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Record Information

Version

2.0

Created at

2022-04-28 22:06:09 UTC

Updated at

2022-04-28 22:06:09 UTC

NP-MRD ID

NP0076917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Norstictic acid

Description

ZINC3979001 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. Norstictic acid is found in Cladonia verticillata, Dimelaena oreina, Lethariella cladonioides, Lobaria pulmonaria, Lobaria scrobiculata, Myriospora smaragdula, Ramalina siliquosa, Relicina sydneyensis, Umbilicaria proboscidea, Usnea articulata , Usnea densirostra, Usnea undulata, Xalocoa ocellata and Xanthopsoroma contextum. Based on a literature review very few articles have been published on ZINC3979001.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200062D          

 27 30  0  0  1  0            999 V2000
    4.3762   -1.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392   -2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575   -3.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -3.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -2.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -0.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -0.9747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2492   -0.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -0.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -0.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -2.9401    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END

     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.9284   -2.1590   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -0.8260   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.3373   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237    1.6058   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    2.6382   -0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.8159    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    3.0979    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794    4.1666    0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    0.6938    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -0.5727    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738   -1.8621    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729   -2.7971    0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484   -2.0893   -0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -1.1555   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -1.7946   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274   -3.2693   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -1.0172   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020   -1.5969   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3972    0.3539    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    0.9687    0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    0.2144    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    1.0387    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.4089    0.5169 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0144    3.1442   -0.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061    2.5711    0.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    1.3624    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6585    1.1662    0.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -1.9595   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -2.8143   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -2.6510    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1826    0.1977   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807    3.5932   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810    3.1603    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184   -3.7266    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -3.4629   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -3.7730   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -2.5814   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    2.7800    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    2.7933   -1.3942 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 21  2  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 19 26  1  0
 26 27  2  0
 26 25  1  0
 25 23  1  0
 23 24  1  0
 19 17  1  0
 17 18  1  0
 17 15  2  0
 15 16  1  0
 10  2  1  0
 15 14  1  0
 22  9  1  0
 23 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  5 32  1  0
  7 33  1  0
 23 38  1  1
 24 39  1  0
 18 37  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
M  END


  Mrv1652304292200062D          

 27 30  0  0  1  0            999 V2000
    4.3762   -1.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1965   -1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392   -2.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575   -3.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938   -3.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   -2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -3.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -2.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -0.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -0.9747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2492   -0.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780   -0.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352   -0.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -0.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -0.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -2.9401    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(O2)C2=C(C(=O)O[C@H]2O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H12O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3-4,18,20-21,24H,1-2H3/t18-/m1/s1

> <INCHI_KEY>
IEVVSJFLBYOUCJ-GOSISDBHSA-N

> <FORMULA>
C18H12O9

> <MOLECULAR_WEIGHT>
372.285

> <EXACT_MASS>
372.048131966

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.52028777888026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(17R)-5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
3.5844173993333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.595606132576274

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.259533071357996

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8319822136258943

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
90.28169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(17R)-5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       8.169  -2.791   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.700  -2.955   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.526  -4.255   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.026  -5.711   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.121  -6.794   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.575  -6.228   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.267  -5.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.086  -3.886   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.671  -3.278   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.437  -4.199   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.618  -5.728   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.033  -6.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.213  -7.866   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.384  -6.650   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.179  -3.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.721  -3.805   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.636  -1.839   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.176  -1.820   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.065  -0.562   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.065  -4.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.777  -2.823   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.951  -1.524   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.412  -1.590   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.586  -0.290   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.047  -0.356   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.663  -0.158   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.892  -5.488   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    1    9                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18                                                            
CONECT   20    3   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22    2   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22                                                            
CONECT   27   20                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

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Synonyms

Not Available

Chemical Formula

C₁₈H₁₂O₉

Average Mass

372.2850 Da

Monoisotopic Mass

372.04813 Da

IUPAC Name

(17R)-5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

Traditional Name

(17R)-5,13,17-trihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]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)O[C@H]2O)C(O)=C1C

InChI Identifier

InChI=1S/C18H12O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3-4,18,20-21,24H,1-2H3/t18-/m1/s1

InChI Key

IEVVSJFLBYOUCJ-GOSISDBHSA-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 verticillata	Fungi	KNApSAcK
Dimelaena oreina	LOTUS Database	35616633
Lethariella Lethariella cladonioides	-	KNApSAcK
Lobaria pulmonaria	LOTUS Database	35616633
Lobaria scrobiculata	LOTUS Database	35616633
Myriospora smaragdula	LOTUS Database	35616633
Ramalina siliquosa	LOTUS Database	35616633
Relicina sydneyensis	LOTUS Database	35616633
Umbilicaria proboscidea	LOTUS Database	35616633
Usnea articulata	Fungi	KNApSAcK
Usnea densirostra	LOTUS Database	35616633
Usnea undulata	LOTUS Database	35616633
Xalocoa ocellata	LOTUS Database	35616633
Xanthopsoroma contextum	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
Dioxepine
Aryl-aldehyde
Phenol
Benzenoid
Vinylogous acid
Carboxylic acid ester
Hemiacetal
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Aldehyde
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	1.64	ALOGPS
logP	3.58	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.26	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.28 m³·mol⁻¹	ChemAxon
Polarizability	34.52 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

40469821

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Norstictic acid (NP0076917)

MOL for NP0076917 (Norstictic acid)

3D MOL for NP0076917 (Norstictic acid)

3D SDF for NP0076917 (Norstictic acid)

3D-SDF for NP0076917 (Norstictic acid)

PDB for NP0076917 (Norstictic acid)

3D PDB for NP0076917 (Norstictic acid)

SMILES for NP0076917 (Norstictic acid)

INCHI for NP0076917 (Norstictic acid)

Structure for NP0076917 (Norstictic acid)

3D Structure for NP0076917 (Norstictic acid)