Np mrd loader

Showing NP-Card for Rhoifolin 4-glucoside (NP0049932)

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Record Information
Version2.0
Created at2022-03-17 21:20:27 UTC
Updated at2022-03-17 21:20:27 UTC
NP-MRD IDNP0049932
Secondary Accession NumbersNone
Natural Product Identification
Common NameRhoifolin 4-glucoside
Description Rhoifolin 4-glucoside is found in Citrus aurantium and Hedwigia ciliata.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049932 (Rhoifolin 4-glucoside)


  Mrv0541 02241221542D          

 52 57  0  0  0  0            999 V2000
    0.0000    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7160    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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 39 47  1  0  0  0  0
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 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
Download

3D MOL for NP0049932 (Rhoifolin 4-glucoside)

Download
3D SDF for NP0049932 (Rhoifolin 4-glucoside)

  Mrv0541 02241221542D          

 52 57  0  0  0  0            999 V2000
    0.0000    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5723    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2874   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2874    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5723   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2873    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7161    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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 12 13  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
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 27 50  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 39 40  1  0  0  0  0
 39 47  1  0  0  0  0
 41 42  1  0  0  0  0
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 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3

> <INCHI_KEY>
PTKZEWKSNFRXLZ-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.6593

> <EXACT_MASS>
740.216379098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
71.71935161870618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-2.5533727319999993

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.870698321030083

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.51401738082408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
168.0723

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049932 (Rhoifolin 4-glucoside)
Download
PDB for NP0049932 (Rhoifolin 4-glucoside)
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       0.000   5.005   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.332   2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.332   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.002  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.334  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.334   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.002   1.155   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   0.385   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.335   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.002   1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.002   2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.335   2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   3.465   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667   5.005   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.336   0.385   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.668   1.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.003   0.385   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.003  -1.155   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.338  -1.925   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.338  -3.465   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.003  -4.235   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668   2.695   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.003   3.465   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.003   5.005   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -9.335   5.775   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0     -10.670  -5.775   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.670  -4.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.005  -3.465   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.337  -4.235   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -13.337  -1.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.005  -1.925   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -10.670  -1.155   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668  -1.925   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.003  -1.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.003   0.385   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.668   1.155   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.335  -1.925   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.670  -1.155   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.002  -1.925   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337  -1.155   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.002   1.155   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.670   0.385   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.335   1.155   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.335   2.695   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.670   3.465   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.335   2.695   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.338   1.155   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.670   0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    4   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   17                                                       
CONECT   16    2   12   17                                                  
CONECT   17   15   16   18                                                  
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28   50                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   24   30   32                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   32   34   36                                                  
CONECT   36   23   35                                                       
CONECT   37    8   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   42   45   47                                                  
CONECT   47   39   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   27   49   51                                                  
CONECT   51   21   50   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

Download
3D PDB for NP0049932 (Rhoifolin 4-glucoside)
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SMILES for NP0049932 (Rhoifolin 4-glucoside)
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O
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INCHI for NP0049932 (Rhoifolin 4-glucoside)
InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC33H40O19
Average Mass740.6593 Da
Monoisotopic Mass740.21638 Da
IUPAC Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
Traditional Name7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one
CAS Registry Number31498-83-6
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)C(O)C(O)C1O
InChI Identifier
InChI=1S/C33H40O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3
InChI KeyPTKZEWKSNFRXLZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Citrus aurantiumLOTUS Database
Citrus paradisiFooDB
Hedwigia ciliataPlant
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
    • 

  • 5-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • Chromone
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Phenoxy compound
    • 

  • Phenol ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyranone
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • 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-0.57ALOGPS
logP-2.6ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)8.51ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area304.21 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity168.07 m³·mol⁻¹ChemAxon
Polarizability71.72 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021744  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74977521  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available