Np mrd loader

Showing NP-Card for Luteolin 7-(6''-apiosylglucoside) (NP0049885)

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Record Information
Version2.0
Created at2022-03-17 21:19:41 UTC
Updated at2022-03-17 21:19:41 UTC
NP-MRD IDNP0049885
Secondary Accession NumbersNone
Natural Product Identification
Common NameLuteolin 7-(6''-apiosylglucoside)
Description Luteolin 7-(6''-apiosylglucoside) is found in Phlomis nissolii.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049885 (Luteolin 7-(6''-apiosylglucoside))


  Mrv0541 02241221552D          

 41 45  0  0  0  0            999 V2000
    1.2237    2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247   -1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    1.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3860   -1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395   -1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    0.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4 21  1  0  0  0  0
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 10 16  1  0  0  0  0
 13 14  1  0  0  0  0
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 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
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 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 41  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
Download

3D MOL for NP0049885 (Luteolin 7-(6''-apiosylglucoside))

Download
3D SDF for NP0049885 (Luteolin 7-(6''-apiosylglucoside))

  Mrv0541 02241221552D          

 41 45  0  0  0  0            999 V2000
    1.2237    2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247   -1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -0.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    1.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -0.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9656   -1.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1395   -1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247   -2.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1302   -1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    0.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 41  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1(O)COC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-18-20(32)21(33)22(34)24(41-18)39-11-4-14(30)19-15(31)6-16(40-17(19)5-11)10-1-2-12(28)13(29)3-10/h1-6,18,20-25,27-30,32-36H,7-9H2

> <INCHI_KEY>
CNKAEXQTIMWDBP-UHFFFAOYSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.4915

> <EXACT_MASS>
580.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.79691501519916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.1414433413333338

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.919825485772126

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.29727394741537

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486859944965184

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
133.7094

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049885 (Luteolin 7-(6''-apiosylglucoside))
Download
PDB for NP0049885 (Luteolin 7-(6''-apiosylglucoside))
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.284   4.316   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.284   2.776   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.950   2.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.950   0.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.284  -0.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.619   0.466   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.619   2.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.951   2.776   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.286   2.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.286   0.466   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.951  -0.304   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.951   4.316   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.953  -4.157   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.953  -2.614   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.618  -1.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.618  -0.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.953   0.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.287  -0.307   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.287  -1.847   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.619  -2.617   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.382  -0.304   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.717   0.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.717   2.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.052   2.773   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.052   4.316   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.052  -0.307   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.384   0.463   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.384   2.003   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.719   2.776   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.382   2.773   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.385  -0.304   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.547  -1.836   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.402  -2.868   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.792   0.322   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.824  -0.822   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.054  -2.157   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.460  -2.784   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.619  -4.316   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.576  -3.623   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.719  -0.304   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.051   0.466   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11    6   10                                                       
CONECT   12    8                                                            
CONECT   13   14                                                            
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   24   27   29                                                  
CONECT   29   28                                                            
CONECT   30   23                                                            
CONECT   31   32   34   41                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   32   35   37   39                                             
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   27   41                                                       
CONECT   41   31   40                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

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3D PDB for NP0049885 (Luteolin 7-(6''-apiosylglucoside))
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SMILES for NP0049885 (Luteolin 7-(6''-apiosylglucoside))
OCC1(O)COC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C1O
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INCHI for NP0049885 (Luteolin 7-(6''-apiosylglucoside))
InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-18-20(32)21(33)22(34)24(41-18)39-11-4-14(30)19-15(31)6-16(40-17(19)5-11)10-1-2-12(28)13(29)3-10/h1-6,18,20-25,27-30,32-36H,7-9H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC26H28O15
Average Mass580.4915 Da
Monoisotopic Mass580.14282 Da
IUPAC Name7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one
Traditional Name7-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
CAS Registry Number491-70-3
SMILES
OCC1(O)COC(OCC2OC(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C1O
InChI Identifier
InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-18-20(32)21(33)22(34)24(41-18)39-11-4-14(30)19-15(31)6-16(40-17(19)5-11)10-1-2-12(28)13(29)3-10/h1-6,18,20-25,27-30,32-36H,7-9H2
InChI KeyCNKAEXQTIMWDBP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apium graveolensFooDB
Capsicum annuumFooDB
Petroselinum crispumFooDB
Phlomis nissoliiPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-7-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-7-o-glycoside
    • 

  • Hydroxyflavonoid
    • 

  • Flavone
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Glycosyl compound
    • 

  • Disaccharide
    • 

  • O-glycosyl compound
    • 

  • Chromone
    • 

  • 1-benzopyran
    • 

  • Benzopyran
    • 

  • Catechol
    • 

  • Phenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyran
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • 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
logP-0.14ALOGPS
logP-1.1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.3ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity133.71 m³·mol⁻¹ChemAxon
Polarizability55.8 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021635  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound59383825  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available