Np mrd loader

Showing NP-Card for Hericenone F (NP0049454)

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Record Information
Version1.0
Created at2022-03-17 21:12:48 UTC
Updated at2022-03-17 21:12:48 UTC
NP-MRD IDNP0049454
Secondary Accession NumbersNone
Natural Product Identification
Common NameHericenone F
DescriptionHericenone F belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Hericenone F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Hericenone F has been detected, but not quantified in, mushrooms. Hericenone F is found in Hericium erinaceum . This could make hericenone F a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049454 (Hericenone F)


  Mrv0541 05061311152D          

 41 42  0  0  0  0            999 V2000
   -5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5006  -11.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060  -12.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848  -11.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578  -11.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151  -10.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6881  -11.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3454  -11.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0632  -11.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 28 26  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 31 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 23  1  0  0  0  0
 32 30  2  0  0  0  0
 33 19  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  2  0  0  0  0
 35  4  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  2  0  0  0  0
 37 29  2  0  0  0  0
 38 33  2  0  0  0  0
 39  5  1  0  0  0  0
 39 32  1  0  0  0  0
 40 26  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  1  0  0  0  0
M  END
Download

3D MOL for NP0049454 (Hericenone F)

Download
3D SDF for NP0049454 (Hericenone F)

  Mrv0541 05061311152D          

 41 42  0  0  0  0            999 V2000
   -5.7158  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5006  -11.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060  -12.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848  -11.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578  -11.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8151  -10.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6881  -11.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3454  -11.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0632  -11.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 22  2  0  0  0  0
 28 23  2  0  0  0  0
 28 26  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30 20  1  0  0  0  0
 31 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 23  1  0  0  0  0
 32 30  2  0  0  0  0
 33 19  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  2  0  0  0  0
 35  4  1  0  0  0  0
 35 21  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  2  0  0  0  0
 37 29  2  0  0  0  0
 38 33  2  0  0  0  0
 39  5  1  0  0  0  0
 39 32  1  0  0  0  0
 40 26  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)40-26-28-23-32(39-5)30-20-21-35(4,24-29(37)22-27(2)3)41-34(30)31(28)25-36/h22-23,25H,6-21,24,26H2,1-5H3

> <INCHI_KEY>
ACYSSVIUKOTZQD-UHFFFAOYSA-N

> <FORMULA>
C35H54O6

> <MOLECULAR_WEIGHT>
570.7997

> <EXACT_MASS>
570.39203946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
70.00390927721753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoate

> <ALOGPS_LOGP>
8.00

> <JCHEM_LOGP>
9.779821514666668

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.154739350596735

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1924343453289765

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
167.13300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049454 (Hericenone F)
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PDB for NP0049454 (Hericenone F)
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     -10.669 -20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.201 -21.577   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.158 -23.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.198 -21.467   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.695 -20.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.188 -19.753   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.671 -22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.684 -21.845   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.178 -20.932   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.671 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671 -17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.004 -23.100   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      20.651 -22.379   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336 -22.330   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.671 -16.170   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.669 -20.020   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   35                                                            
CONECT    5   39                                                            
CONECT    6    1    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   33                                                       
CONECT   20   21   30                                                       
CONECT   21   20   35                                                       
CONECT   22   27   29                                                       
CONECT   23   28   32                                                       
CONECT   24   29   35                                                       
CONECT   25   31   36                                                       
CONECT   26   28   40                                                       
CONECT   27    2    3   22                                                  
CONECT   28   23   26   31                                                  
CONECT   29   22   24   37                                                  
CONECT   30   20   32   34                                                  
CONECT   31   25   28   34                                                  
CONECT   32   23   30   39                                                  
CONECT   33   19   38   40                                                  
CONECT   34   30   31   41                                                  
CONECT   35    4   21   24   41                                             
CONECT   36   25                                                            
CONECT   37   29                                                            
CONECT   38   33                                                            
CONECT   39    5   32                                                       
CONECT   40   26   33                                                       
CONECT   41   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

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3D PDB for NP0049454 (Hericenone F)
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SMILES for NP0049454 (Hericenone F)
CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O
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INCHI for NP0049454 (Hericenone F)
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)40-26-28-23-32(39-5)30-20-21-35(4,24-29(37)22-27(2)3)41-34(30)31(28)25-36/h22-23,25H,6-21,24,26H2,1-5H3
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Synonyms
ValueSource
[8-Formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoic acidGenerator
Chemical FormulaC35H54O6
Average Mass570.7997 Da
Monoisotopic Mass570.39204 Da
IUPAC Name[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]methyl hexadecanoate
Traditional Name[8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-en-1-yl)-3,4-dihydro-1-benzopyran-7-yl]methyl hexadecanoate
CAS Registry Number141996-36-3
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C2CCC(C)(CC(=O)C=C(C)C)OC2=C1C=O
InChI Identifier
InChI=1S/C35H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(38)40-26-28-23-32(39-5)30-20-21-35(4,24-29(37)22-27(2)3)41-34(30)31(28)25-36/h22-23,25H,6-21,24,26H2,1-5H3
InChI KeyACYSSVIUKOTZQD-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...
Hericium erinaceusFungi
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 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzopyrans  
Sub Class1-benzopyrans  
Direct Parent1-benzopyrans  
Alternative Parents
Substituents
  • 1-benzopyran
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Aryl-aldehyde
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Aldehyde
    • 

  • 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
logP8ALOGPS
logP9.78ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)19.15ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity167.13 m³·mol⁻¹ChemAxon
Polarizability70 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039593  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019219  
KNApSAcK IDC00023978  
Chemspider ID9932452  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11757751  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available