Np mrd loader

Showing NP-Card for Aurasperone D (NP0047657)

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Record Information
Version2.0
Created at2022-03-17 20:43:47 UTC
Updated at2022-03-17 20:43:47 UTC
NP-MRD IDNP0047657
Secondary Accession NumbersNone
Natural Product Identification
Common NameAurasperone D
DescriptionAurasperone D belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Aurasperone D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Aurasperone D has been detected, but not quantified in, mango. Aurasperone D is found in Aspergillus niger. This could make aurasperone D a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047657 (Aurasperone D)

Aurasperone D
  Mrv1652309241723482D          

 41 46  0  0  0  0            999 V2000
   12.8983   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983   -8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -7.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -9.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3253   -8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0352   -7.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423   -9.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7562   -9.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7487   -8.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4588   -7.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1764   -8.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1838   -9.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4736   -9.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0457  -10.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0336   -7.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6176   -7.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4515   -7.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614  -10.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3378  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3342  -10.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0510  -11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616  -11.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4795  -11.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583  -12.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7761  -13.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4847  -12.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2454  -13.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2148  -14.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5062  -14.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7869  -14.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9143  -12.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170  -15.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1921  -11.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4756  -10.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6178  -10.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828   -9.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9031   -9.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029  -10.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1929  -10.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4669   -9.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
 15 19  2  0  0  0  0
 19 23  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 27  1  0  0  0  0
 26 25  1  0  0  0  0
 25 22  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
  5  6  1  0  0  0  0
 28 32  2  0  0  0  0
  8 15  1  0  0  0  0
 30 33  1  0  0  0  0
  6  7  2  0  0  0  0
 24 34  1  0  0  0  0
  7 16  1  0  0  0  0
 19 35  1  0  0  0  0
  7 10  1  0  0  0  0
 21 36  1  0  0  0  0
  3 17  1  0  0  0  0
  1 37  1  0  0  0  0
  9  8  1  0  0  0  0
 13 38  1  0  0  0  0
 11 18  2  0  0  0  0
 36 39  1  0  0  0  0
  8  5  2  0  0  0  0
 35 40  1  0  0  0  0
  5  4  1  0  0  0  0
 37 41  1  0  0  0  0
M  END
Download

3D MOL for NP0047657 (Aurasperone D)

Download
3D SDF for NP0047657 (Aurasperone D)
Aurasperone D
  Mrv1652309241723482D          

 41 46  0  0  0  0            999 V2000
   12.8983   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983   -8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -7.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6158   -9.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -9.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3253   -8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0352   -7.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423   -9.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7562   -9.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7487   -8.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4588   -7.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1764   -8.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1838   -9.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4736   -9.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0457  -10.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0336   -7.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6176   -7.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4515   -7.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7614  -10.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3378  -11.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3342  -10.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0510  -11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616  -11.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4795  -11.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583  -12.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7761  -13.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4847  -12.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2454  -13.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2148  -14.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5062  -14.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7869  -14.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9143  -12.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170  -15.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1921  -11.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4756  -10.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6178  -10.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828   -9.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9031   -9.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9029  -10.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1929  -10.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4669   -9.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
 15 19  2  0  0  0  0
 19 23  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 27  1  0  0  0  0
 26 25  1  0  0  0  0
 25 22  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
  5  6  1  0  0  0  0
 28 32  2  0  0  0  0
  8 15  1  0  0  0  0
 30 33  1  0  0  0  0
  6  7  2  0  0  0  0
 24 34  1  0  0  0  0
  7 16  1  0  0  0  0
 19 35  1  0  0  0  0
  7 10  1  0  0  0  0
 21 36  1  0  0  0  0
  3 17  1  0  0  0  0
  1 37  1  0  0  0  0
  9  8  1  0  0  0  0
 13 38  1  0  0  0  0
 11 18  2  0  0  0  0
 36 39  1  0  0  0  0
  8  5  2  0  0  0  0
 35 40  1  0  0  0  0
  5  4  1  0  0  0  0
 37 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(O)=C1)C1=C(OC)C2=C(O)C3=C(OC(C)=CC3=O)C=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3

> <INCHI_KEY>
DVSATZLPJVYIRI-UHFFFAOYSA-N

> <FORMULA>
C31H24O10

> <MOLECULAR_WEIGHT>
556.5163

> <EXACT_MASS>
556.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
57.05341887831787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
5.312329836

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.027431656017992

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.418039847918959

> <JCHEM_PKA_STRONGEST_BASIC>
-4.388621986308992

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
151.52530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aurasperone D

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047657 (Aurasperone D)
Download
PDB for NP0047657 (Aurasperone D)
HEADER    PROTEIN                                 24-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Aurasperone D                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-17         0                                  
HETATM    1  C   UNK     0      24.077 -17.021   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.077 -15.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.416 -14.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.416 -17.788   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.747 -17.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.741 -15.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.066 -14.699   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.079 -17.782   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.412 -17.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.398 -15.472   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.723 -14.687   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.063 -15.448   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.076 -16.986   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      30.751 -17.762   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      28.085 -19.324   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      28.063 -13.158   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      25.420 -13.164   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      30.709 -13.146   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      29.421 -20.086   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.764 -21.638   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.757 -20.097   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.095 -22.399   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.422 -21.622   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.762 -22.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.109 -23.938   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.449 -24.699   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.771 -23.909   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.191 -24.664   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.134 -26.202   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.812 -26.985   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      29.469 -26.237   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      33.440 -23.873   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      30.832 -28.526   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      32.092 -21.599   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      30.754 -19.306   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      25.420 -19.325   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      22.741 -17.788   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      33.419 -17.740   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.085 -20.102   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.093 -20.076   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.405 -17.022   0.000  0.00  0.00           C+0
CONECT    1    4    2   37                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6   17                                                  
CONECT    4    1    5                                                       
CONECT    5    6    8    4                                                  
CONECT    6    3    5    7                                                  
CONECT    7    6   16   10                                                  
CONECT    8   15    9    5                                                  
CONECT    9   10   14    8                                                  
CONECT   10    9   11    7                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   38                                                  
CONECT   14   13    9                                                       
CONECT   15   19   21    8                                                  
CONECT   16    7                                                            
CONECT   17    3                                                            
CONECT   18   11                                                            
CONECT   19   15   23   35                                                  
CONECT   20   22   21                                                       
CONECT   21   20   15   36                                                  
CONECT   22   20   23   25                                                  
CONECT   23   19   22   24                                                  
CONECT   24   23   27   34                                                  
CONECT   25   26   22                                                       
CONECT   26   25   27   31                                                  
CONECT   27   24   26   28                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   26                                                       
CONECT   32   28                                                            
CONECT   33   30                                                            
CONECT   34   24                                                            
CONECT   35   19   40                                                       
CONECT   36   21   39                                                       
CONECT   37    1   41                                                       
CONECT   38   13                                                            
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   37                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

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3D PDB for NP0047657 (Aurasperone D)
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SMILES for NP0047657 (Aurasperone D)
COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(O)=C1)C1=C(OC)C2=C(O)C3=C(OC(C)=CC3=O)C=C2C=C1OC
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INCHI for NP0047657 (Aurasperone D)
InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC31H24O10
Average Mass556.5163 Da
Monoisotopic Mass556.13695 Da
IUPAC Name5,6-dihydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-8-methoxy-2-methyl-4H-benzo[g]chromen-4-one
Traditional Nameaurasperone D
CAS Registry Number67924-64-5
SMILES
COC1=CC2=C(C3=C(C(=O)C=C(C)O3)C(O)=C2C(O)=C1)C1=C(OC)C2=C(O)C3=C(OC(C)=CC3=O)C=C2C=C1OC
InChI Identifier
InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3
InChI KeyDVSATZLPJVYIRI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus nigerFungi
Mangifera indicaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassNaphthopyrans  
Sub ClassNaphthopyranones  
Direct ParentNaphthopyranones  
Alternative Parents
Substituents
  • Naphthopyranone
    • 

  • Chromone
    • 

  • 1-naphthol
    • 

  • Benzopyran
    • 

  • Naphthalene
    • 

  • 1-benzopyran
    • 

  • Anisole
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Pyranone
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP4.28ALOGPS
logP5.31ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)6.42ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area140.98 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity151.53 m³·mol⁻¹ChemAxon
Polarizability57.05 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033488  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011535  
KNApSAcK IDC00002416  
Chemspider ID136565  
KEGG Compound IDC08995  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155008  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available