NP-MRD: Showing NP-Card for 4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid (NP0272956)

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Record Information

Version

2.0

Created at

2022-09-08 19:48:36 UTC

Updated at

2022-09-08 19:48:36 UTC

NP-MRD ID

NP0272956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid

Description

CHEMBL251431 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. 4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid is found in Cladophora socialis. Based on a literature review very few articles have been published on CHEMBL251431.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082221482D          

 38 42  0  0  0  0            999 V2000
    0.3610   -1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8967    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    1.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3795    2.3351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6345    3.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1641    2.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5949    2.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147   -0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  2  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 15 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
  8 34  2  0  0  0  0
 34 35  1  0  0  0  0
  6 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv1652309082221482D          

 38 42  0  0  0  0            999 V2000
    0.3610   -1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4758    0.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    1.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8967    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7037    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    1.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3795    2.3351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6345    3.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1641    2.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5949    2.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6147   -0.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557    0.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    0.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798   -0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700   -2.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229   -2.4457    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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  2  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 15 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
  8 34  2  0  0  0  0
 34 35  1  0  0  0  0
  6 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC2=C(C=C1O)C1=C(O2)C(OC2=CC=C(C=C2O)C2=CC=C(OS(O)(=O)=O)C(O)=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H16O12S/c26-13-7-15-14-9-17(27)16(25(30)31)10-22(14)36-24(15)23(8-13)35-20-3-1-11(5-18(20)28)12-2-4-21(19(29)6-12)37-38(32,33)34/h1-10,26-29H,(H,30,31)(H,32,33,34)

> <INCHI_KEY>
FRUOIAVWHGWBQO-UHFFFAOYSA-N

> <FORMULA>
C25H16O12S

> <MOLECULAR_WEIGHT>
540.45

> <EXACT_MASS>
540.036247129

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
51.4099330230261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid

> <JCHEM_LOGP>
3.2588410361499776

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.344963629120526

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1613814255056782

> <JCHEM_PKA_STRONGEST_BASIC>
-3.046825061065321

> <JCHEM_POLAR_SURFACE_AREA>
204.18999999999997

> <JCHEM_REFRACTIVITY>
129.7563

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       0.674  -2.780   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.704  -1.636   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.228  -0.171   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.211  -1.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.241  -0.812   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -1.132   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.993  -0.227   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.239  -1.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.746  -0.812   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.221   0.653   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.728   0.973   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.204   2.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.710   2.758   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.740   1.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.247   1.934   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.723   3.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.229   3.718   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.260   2.574   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.766   2.894   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      21.242   4.359   0.000  0.00  0.00           S+0
HETATM   21  O   UNK     0      21.718   5.823   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.706   3.883   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.777   4.835   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.784   1.109   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.814  -0.035   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.277   0.789   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.265   0.149   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.758  -0.171   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.282  -1.636   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.776  -1.956   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.300  -3.421   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.331  -4.565   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.794  -3.741   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.763  -2.597   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.223  -2.597   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.193  -3.741   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.687  -3.421   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.656  -4.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   15                                                       
CONECT   27   14   28                                                       
CONECT   28   27   11   29                                                  
CONECT   29   28                                                            
CONECT   30    9   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    8   35                                                  
CONECT   35   34    6   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36    4   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₁₆O₁₂S

Average Mass

540.4500 Da

Monoisotopic Mass

540.03625 Da

IUPAC Name

4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid

Traditional Name

4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=C(C=C1O)C1=C(O2)C(OC2=CC=C(C=C2O)C2=CC=C(OS(O)(=O)=O)C(O)=C2)=CC(O)=C1

InChI Identifier

InChI=1S/C25H16O12S/c26-13-7-15-14-9-17(27)16(25(30)31)10-22(14)36-24(15)23(8-13)35-20-3-1-11(5-18(20)28)12-2-4-21(19(29)6-12)37-38(32,33)34/h1-10,26-29H,(H,30,31)(H,32,33,34)

InChI Key

FRUOIAVWHGWBQO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cladophora socialis	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
Biphenyl
Phenylsulfate
Diaryl ether
Salicylic acid or derivatives
Hydroxybenzoic acid
Arylsulfate
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Organic sulfuric acid or derivatives
Vinylogous acid
Ether
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	3.26	ChemAxon
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.76 m³·mol⁻¹	ChemAxon
Polarizability	51.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

Not Available

Chemspider ID

23311159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24178901

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid (NP0272956)

MOL for NP0272956 (4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid)

3D MOL for NP0272956 (4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid)

3D SDF for NP0272956 (4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid)

3D-SDF for NP0272956 (4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid)

PDB for NP0272956 (4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid)

3D PDB for NP0272956 (4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid)

SMILES for NP0272956 (4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid)

INCHI for NP0272956 (4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid)

Structure for NP0272956 (4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid)

3D Structure for NP0272956 (4,12-dihydroxy-10-{[4'-(sulfooxy)-[1,1'-biphenyl]-3,3'-diyl]oxy}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylic acid)