NP-MRD: Showing NP-Card for Egonol gentiobioside (NP0047924)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-03-17 20:48:10 UTC

Updated at

2022-03-17 20:48:10 UTC

NP-MRD ID

NP0047924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Egonol gentiobioside

Description

Egonol gentiobioside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Egonol gentiobioside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Egonol gentiobioside has been detected, but not quantified in, mushrooms. Egonol gentiobioside is found in Laetiporus sulphureus and Laetiporus sulphureus var.miniatus . This could make egonol gentiobioside a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061307422D          

 46 51  0  0  0  0            999 V2000
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -6.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -6.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -7.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -7.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -6.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -5.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -5.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20  8  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 16  2  0  0  0  0
 29 20  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 11  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39  1  1  0  0  0  0
 39 20  1  0  0  0  0
 40  6  1  0  0  0  0
 40 30  1  0  0  0  0
 41 12  1  0  0  0  0
 41 31  1  0  0  0  0
 42 13  1  0  0  0  0
 42 17  1  0  0  0  0
 43 13  1  0  0  0  0
 43 19  1  0  0  0  0
 44 18  1  0  0  0  0
 44 29  1  0  0  0  0
 45 21  1  0  0  0  0
 45 31  1  0  0  0  0
 46 22  1  0  0  0  0
 46 30  1  0  0  0  0
M  END


  Mrv0541 05061307422D          

 46 51  0  0  0  0            999 V2000
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -6.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -6.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -7.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -7.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -6.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -5.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    1.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430    0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -5.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 15  9  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 18 10  2  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20  8  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 16  2  0  0  0  0
 29 20  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 11  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 38 28  1  0  0  0  0
 39  1  1  0  0  0  0
 39 20  1  0  0  0  0
 40  6  1  0  0  0  0
 40 30  1  0  0  0  0
 41 12  1  0  0  0  0
 41 31  1  0  0  0  0
 42 13  1  0  0  0  0
 42 17  1  0  0  0  0
 43 13  1  0  0  0  0
 43 19  1  0  0  0  0
 44 18  1  0  0  0  0
 44 29  1  0  0  0  0
 45 21  1  0  0  0  0
 45 31  1  0  0  0  0
 46 22  1  0  0  0  0
 46 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3

> <INCHI_KEY>
NBGJGWFIDMDCAW-UHFFFAOYSA-N

> <FORMULA>
C31H38O15

> <MOLECULAR_WEIGHT>
650.6244

> <EXACT_MASS>
650.221070546

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
67.67213019023355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.410633284333332

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432983488642286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910765596291933

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
219.35999999999996

> <JCHEM_REFRACTIVITY>
153.1414

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

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       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.200 -12.557   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.199  -7.167   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.460   0.991   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.866 -11.787   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.199  -5.627   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.532 -12.557   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.532  -4.857   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.199 -11.787   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.532  -3.317   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.199 -10.247   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.532  -9.477   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.200 -14.097   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.532 -14.097   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.866  -5.627   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.865 -12.557   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.866  -2.547   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.199  -1.007   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.865  -9.477   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.531  -2.547   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.532  -7.937   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.299   2.523   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.054   0.365   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      11.866 -10.247   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       7.865  -4.857   0.000  0.00  0.00           O+0
CONECT    1   39                                                            
CONECT    2    3    6                                                       
CONECT    3    2   14                                                       
CONECT    4    5   15                                                       
CONECT    5    4   17                                                       
CONECT    6    2   40                                                       
CONECT    7   14   16                                                       
CONECT    8   14   20                                                       
CONECT    9   15   19                                                       
CONECT   10   16   18                                                       
CONECT   11   21   32                                                       
CONECT   12   22   41                                                       
CONECT   13   42   43                                                       
CONECT   14    3    7    8                                                  
CONECT   15    4    9   18                                                  
CONECT   16    7   10   29                                                  
CONECT   17    5   19   42                                                  
CONECT   18   10   15   44                                                  
CONECT   19    9   17   43                                                  
CONECT   20    8   29   39                                                  
CONECT   21   11   23   45                                                  
CONECT   22   12   24   46                                                  
CONECT   23   21   25   33                                                  
CONECT   24   22   26   34                                                  
CONECT   25   23   28   35                                                  
CONECT   26   24   27   36                                                  
CONECT   27   26   30   37                                                  
CONECT   28   25   31   38                                                  
CONECT   29   16   20   44                                                  
CONECT   30   27   40   46                                                  
CONECT   31   28   41   45                                                  
CONECT   32   11                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   28                                                            
CONECT   39    1   20                                                       
CONECT   40    6   30                                                       
CONECT   41   12   31                                                       
CONECT   42   13   17                                                       
CONECT   43   13   19                                                       
CONECT   44   18   29                                                       
CONECT   45   21   31                                                       
CONECT   46   22   30                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
Egonol gentiobioside	MeSH

Chemical Formula

C₃₁H₃₈O₁₅

Average Mass

650.6244 Da

Monoisotopic Mass

650.22107 Da

IUPAC Name

2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

530-22-3

SMILES

COC1=CC(CCCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3

InChI Key

NBGJGWFIDMDCAW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Laetiporus sulphureus	LOTUS Database	35616633
Laetiporus sulphureus var.miniatus	Fungi	KNApSAcK
Pleurotus ostreatus	FooDB	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 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Neolignan skeleton
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzodioxole
Benzofuran
Anisole
Alkyl aryl ether
Oxane
Fatty acyl
Benzenoid
Heteroaromatic compound
Furan
Secondary alcohol
Polyol
Oxacycle
Acetal
Ether
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.35	ALOGPS
logP	-0.41	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	153.14 m³·mol⁻¹	ChemAxon
Polarizability	67.67 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0034281

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012618

KNApSAcK ID

C00032932

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74960882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Egonol gentiobioside (NP0047924)

MOL for NP0047924 (Egonol gentiobioside)

3D MOL for NP0047924 (Egonol gentiobioside)

3D SDF for NP0047924 (Egonol gentiobioside)

3D-SDF for NP0047924 (Egonol gentiobioside)

PDB for NP0047924 (Egonol gentiobioside)

3D PDB for NP0047924 (Egonol gentiobioside)

SMILES for NP0047924 (Egonol gentiobioside)

INCHI for NP0047924 (Egonol gentiobioside)

Structure for NP0047924 (Egonol gentiobioside)

3D Structure for NP0047924 (Egonol gentiobioside)