Np mrd loader

Showing NP-Card for Protoleucomelone (NP0048048)

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Record Information
Version2.0
Created at2022-03-17 20:50:15 UTC
Updated at2022-03-17 20:50:15 UTC
NP-MRD IDNP0048048
Secondary Accession NumbersNone
Natural Product Identification
Common NameProtoleucomelone
DescriptionProtoleucomelone, also known as BL I, belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Protoleucomelone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, protoleucomelone has been detected, but not quantified in, mushrooms. Protoleucomelone is found in Boletopsis leucomelas. This could make protoleucomelone a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048048 (Protoleucomelone)


  Mrv0541 05061308012D          

 43 46  0  0  0  0            999 V2000
   -4.6794    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -0.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
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 20 10  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
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 25 19  1  0  0  0  0
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 31 13  2  0  0  0  0
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 33 15  2  0  0  0  0
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 37 13  1  0  0  0  0
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 41 28  1  0  0  0  0
 42 18  1  0  0  0  0
 42 29  1  0  0  0  0
 43 22  1  0  0  0  0
 43 30  1  0  0  0  0
M  END
Download

3D MOL for NP0048048 (Protoleucomelone)

Download
3D SDF for NP0048048 (Protoleucomelone)

  Mrv0541 05061308012D          

 43 46  0  0  0  0            999 V2000
   -4.6794    0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -0.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22 12  2  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 23  2  0  0  0  0
 25 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  2  0  0  0  0
 31 13  2  0  0  0  0
 32 14  2  0  0  0  0
 33 15  2  0  0  0  0
 34 16  2  0  0  0  0
 35 17  2  0  0  0  0
 36 18  2  0  0  0  0
 37 13  1  0  0  0  0
 37 20  1  0  0  0  0
 38 14  1  0  0  0  0
 38 23  1  0  0  0  0
 39 15  1  0  0  0  0
 39 24  1  0  0  0  0
 40 16  1  0  0  0  0
 40 27  1  0  0  0  0
 41 17  1  0  0  0  0
 41 28  1  0  0  0  0
 42 18  1  0  0  0  0
 42 29  1  0  0  0  0
 43 22  1  0  0  0  0
 43 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C1=C(OC(C)=O)C(OC(C)=O)=C2C(OC3=CC(OC(C)=O)=C(OC(C)=O)C=C23)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O13/c1-13(31)37-20-9-7-19(8-10-20)25-27(40-16(4)34)29(42-18(6)36)26-21-11-23(38-14(2)32)24(39-15(3)33)12-22(21)43-30(26)28(25)41-17(5)35/h7-12H,1-6H3

> <INCHI_KEY>
LSEKLPKUWRDLKY-UHFFFAOYSA-N

> <FORMULA>
C30H24O13

> <MOLECULAR_WEIGHT>
592.5038

> <EXACT_MASS>
592.121690854

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.616845344631805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,11,12-tetrakis(acetyloxy)-5-[4-(acetyloxy)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
2.4420383049999987

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.90187029226006

> <JCHEM_POLAR_SURFACE_AREA>
170.93999999999994

> <JCHEM_REFRACTIVITY>
143.1574

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,11,12-tetrakis(acetyloxy)-5-[4-(acetyloxy)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048048 (Protoleucomelone)
Download
PDB for NP0048048 (Protoleucomelone)
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      -8.735   1.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.502  -4.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.454  -1.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.282  -4.128   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.919   4.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.268  -3.944   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.155   2.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.709   0.266   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.661   3.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.216   0.586   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.411  -0.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.228   1.226   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.471  -2.983   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.930   0.266   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.251  -2.983   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.412   4.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.792  -2.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.679   1.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.692   2.051   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.753  -0.238   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.965  -3.304   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.436   0.586   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.255  -3.304   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.937   6.308   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.822  -1.335   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.198   2.371   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.947  -1.519   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.899   1.410   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.727  -1.519   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.382   3.699   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.285  -2.159   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.610   2.820   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   18                                                            
CONECT    7    9   19                                                       
CONECT    8   10   19                                                       
CONECT    9    7   20                                                       
CONECT   10    8   20                                                       
CONECT   11   21   23                                                       
CONECT   12   22   24                                                       
CONECT   13    1   31   37                                                  
CONECT   14    2   32   38                                                  
CONECT   15    3   33   39                                                  
CONECT   16    4   34   40                                                  
CONECT   17    5   35   41                                                  
CONECT   18    6   36   42                                                  
CONECT   19    7    8   25                                                  
CONECT   20    9   10   37                                                  
CONECT   21   11   22   26                                                  
CONECT   22   12   21   43                                                  
CONECT   23   11   24   38                                                  
CONECT   24   12   23   39                                                  
CONECT   25   19   27   28                                                  
CONECT   26   21   29   30                                                  
CONECT   27   25   29   40                                                  
CONECT   28   25   30   41                                                  
CONECT   29   26   27   42                                                  
CONECT   30   26   28   43                                                  
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   13   20                                                       
CONECT   38   14   23                                                       
CONECT   39   15   24                                                       
CONECT   40   16   27                                                       
CONECT   41   17   28                                                       
CONECT   42   18   29                                                       
CONECT   43   22   30                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

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3D PDB for NP0048048 (Protoleucomelone)
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SMILES for NP0048048 (Protoleucomelone)
CC(=O)OC1=CC=C(C=C1)C1=C(OC(C)=O)C(OC(C)=O)=C2C(OC3=CC(OC(C)=O)=C(OC(C)=O)C=C23)=C1OC(C)=O
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INCHI for NP0048048 (Protoleucomelone)
InChI=1S/C30H24O13/c1-13(31)37-20-9-7-19(8-10-20)25-27(40-16(4)34)29(42-18(6)36)26-21-11-23(38-14(2)32)24(39-15(3)33)12-22(21)43-30(26)28(25)41-17(5)35/h7-12H,1-6H3
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View in JSmol
Synonyms
ValueSource
3,4,2',3',5',6',4"-hepataacetoxy-p-terphenylHMDB
BL IHMDB
5,10,12,13-Tetrakis(acetyloxy)-11-[4-(acetyloxy)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetic acidGenerator
Chemical FormulaC30H24O13
Average Mass592.5038 Da
Monoisotopic Mass592.12169 Da
IUPAC Name3,6,11,12-tetrakis(acetyloxy)-5-[4-(acetyloxy)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate
Traditional Name3,6,11,12-tetrakis(acetyloxy)-5-[4-(acetyloxy)phenyl]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl acetate
CAS Registry Number112209-51-5
SMILES
CC(=O)OC1=CC=C(C=C1)C1=C(OC(C)=O)C(OC(C)=O)=C2C(OC3=CC(OC(C)=O)=C(OC(C)=O)C=C23)=C1OC(C)=O
InChI Identifier
InChI=1S/C30H24O13/c1-13(31)37-20-9-7-19(8-10-20)25-27(40-16(4)34)29(42-18(6)36)26-21-11-23(38-14(2)32)24(39-15(3)33)12-22(21)43-30(26)28(25)41-17(5)35/h7-12H,1-6H3
InChI KeyLSEKLPKUWRDLKY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Boletopsis leucomelas-
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassHexacarboxylic acids and derivatives  
Direct ParentHexacarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Hexacarboxylic acid or derivatives
    • 

  • Phenylbenzofuran
    • 

  • Dibenzofuran
    • 

  • Phenol ester
    • 

  • Benzofuran
    • 

  • Phenoxy compound
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Carboxylic acid ester
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.29ALOGPS
logP2.44ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area170.94 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity143.16 m³·mol⁻¹ChemAxon
Polarizability59.62 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0034711  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013246  
KNApSAcK IDNot Available
Chemspider ID30777064  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13889541  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available