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Showing NP-Card for 20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid (NP0048374)

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Record Information
Version2.0
Created at2022-03-17 20:55:29 UTC
Updated at2022-03-17 20:55:29 UTC
NP-MRD IDNP0048374
Secondary Accession NumbersNone
Natural Product Identification
Common Name20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid
Description6-Beta-D-Glucopyranosyl-8-beta-D-ribopyranosylapigenin belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. 6-Beta-D-Glucopyranosyl-8-beta-D-ribopyranosylapigenin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 6-beta-D-Glucopyranosyl-8-beta-D-ribopyranosylapigenin has been detected, but not quantified in, herbs and spices. 20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid is found in Ganoderma lucidum . This could make 6-beta-D-glucopyranosyl-8-beta-D-ribopyranosylapigenin a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048374 (20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid)


  Mrv0541 05061308462D          

 38 41  0  0  0  0            999 V2000
   -0.4374   -2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -3.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  2  0  0  0  0
 25 15  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 30  7  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  2  0  0  0  0
 32 17  2  0  0  0  0
 33 18  2  0  0  0  0
 34 21  2  0  0  0  0
 35 22  2  0  0  0  0
 36 25  2  0  0  0  0
 37 25  1  0  0  0  0
 38 29  1  0  0  0  0
M  END
Download

3D MOL for NP0048374 (20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid)

Download
3D SDF for NP0048374 (20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid)

  Mrv0541 05061308462D          

 38 41  0  0  0  0            999 V2000
   -0.4374   -2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -3.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  2  0  0  0  0
 25 15  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
 30  7  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  2  0  0  0  0
 32 17  2  0  0  0  0
 33 18  2  0  0  0  0
 34 21  2  0  0  0  0
 35 22  2  0  0  0  0
 36 25  2  0  0  0  0
 37 25  1  0  0  0  0
 38 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,19-20,38H,8-14H2,1-7H3,(H,36,37)

> <INCHI_KEY>
QXAZRJVLUHRKJT-UHFFFAOYSA-N

> <FORMULA>
C30H40O8

> <MOLECULAR_WEIGHT>
528.6338

> <EXACT_MASS>
528.272318256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.45952392952442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.2711375506666664

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.564766099549342

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.211419772758079

> <JCHEM_PKA_STRONGEST_BASIC>
-2.988389683415141

> <JCHEM_POLAR_SURFACE_AREA>
142.88

> <JCHEM_REFRACTIVITY>
138.81279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048374 (20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid)
Download
PDB for NP0048374 (20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid)
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      -0.816  -4.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.929   5.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.791   5.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.781  -0.682   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.764   4.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.922  -3.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.558  -0.623   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.342  -4.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.977  -2.050   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.287  -5.908   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.452  -2.260   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.442   6.104   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.230   5.691   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.707  -7.334   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.813  -5.697   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.828   1.538   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   21                                                       
CONECT    9    8   27                                                       
CONECT   10   15   16                                                       
CONECT   11   17   19                                                       
CONECT   12   20   22                                                       
CONECT   13   16   29                                                       
CONECT   14   18   28                                                       
CONECT   15    1   10   25                                                  
CONECT   16   10   13   31                                                  
CONECT   17   11   24   32                                                  
CONECT   18   14   23   33                                                  
CONECT   19   11   26   27                                                  
CONECT   20   12   28   29                                                  
CONECT   21    8   26   34                                                  
CONECT   22   12   30   35                                                  
CONECT   23   18   24   27                                                  
CONECT   24   17   23   30                                                  
CONECT   25   15   36   37                                                  
CONECT   26    2    3   19   21                                             
CONECT   27    4    9   19   23                                             
CONECT   28    5   14   20   30                                             
CONECT   29    6   13   20   38                                             
CONECT   30    7   22   24   28                                             
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   25                                                            
CONECT   37   25                                                            
CONECT   38   29                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

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3D PDB for NP0048374 (20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid)
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SMILES for NP0048374 (20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid)
CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(O)=O
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INCHI for NP0048374 (20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-oic acid)
InChI=1S/C30H40O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,19-20,38H,8-14H2,1-7H3,(H,36,37)
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Synonyms
ValueSource
6-b-D-Glucopyranosyl-8-b-D-ribopyranosylapigeninGenerator
6-Β-D-glucopyranosyl-8-β-D-ribopyranosylapigeninGenerator
20-Hydroxy-3,7,11,15,23-pentaoxo-5alpha-lanost-8-en-26-Oic acidHMDB
Ganoderic acid o??HMDB
6-Hydroxy-2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoateGenerator
20-Hydroxy-3,7,11,15,23-pentaoxolanost-8-en-26-OateGenerator
Chemical FormulaC30H40O8
Average Mass528.6338 Da
Monoisotopic Mass528.27232 Da
IUPAC Name6-hydroxy-2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid
Traditional Name6-hydroxy-2-methyl-4-oxo-6-{2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid
CAS Registry Number110241-21-9
SMILES
CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(O)=O
InChI Identifier
InChI=1S/C30H40O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,19-20,38H,8-14H2,1-7H3,(H,36,37)
InChI KeyQXAZRJVLUHRKJT-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...
Ganoderma lucidumFungi
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 flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid 8-C-glycosides  
Alternative Parents
Substituents
  • Flavonoid-8-c-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavone
    • 

  • Hydroxyflavonoid
    • 

  • Phenolic glycoside
    • 

  • C-glycosyl compound
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Pyranone
    • 

  • Pyran
    • 

  • Monocyclic benzene moiety
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • 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
logP3.27ALOGPS
logP3.27ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area142.88 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity138.81 m³·mol⁻¹ChemAxon
Polarizability55.46 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0033571  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011643  
KNApSAcK IDNot Available
Chemspider ID2788145  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3550102  
PDB IDNot Available
ChEBI ID139467  
Good Scents IDNot Available
References
General ReferencesNot Available