NP-MRD: Showing NP-Card for 5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone (NP0062796)

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Record Information

Version

2.0

Created at

2022-04-28 07:21:44 UTC

Updated at

2022-04-28 07:21:44 UTC

NP-MRD ID

NP0062796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone

Description

Kanzonol T belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Kanzonol T is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kanzonol T has been detected, but not quantified in, herbs and spices and tea. 5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone is found in Glycyrrhiza glabra and Glycyrrhiza uralensis . This could make kanzonol T a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241209162D          

 32 35  0  0  0  0            999 V2000
    3.2162    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    0.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    0.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -1.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
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 18 24  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
   -7.1288   -0.7153    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0751    0.1898    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418    0.4409    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948    1.4591   -0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -0.2114   -1.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -1.5276   -1.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -1.7027   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6323   -2.6365    1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -2.0806    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -2.2438    1.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -1.7241    1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9645   -0.9834    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -0.4017   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -0.5055   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    0.0594   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    0.7558   -0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    0.8647    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.2990    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    0.4038    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    1.5941    1.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    2.1099    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297    2.0236   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601    3.4522   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1207    1.3978   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    1.3088   -1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -0.8064   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -0.1452   -1.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351   -1.3614   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -1.1576   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -0.4307   -2.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1485   -1.6600    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9389   -0.9508    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1080   -0.2025    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189    0.5499    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732    1.4045    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   -0.3259    1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227    2.0242   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3552   -0.1577   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375    0.6267   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336   -1.7937   -2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5873   -2.3328   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0713   -3.5271    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -3.1986    2.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.8372    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -1.0487   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -0.0391   -2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    0.8816    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7313    1.7122    2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    2.6464    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    4.1369   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9622    3.8081   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    3.4978   -1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824    2.1687    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    1.0028   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604    0.6075    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299   -0.2964   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7 31  2  0
 31 32  1  0
 31 30  1  0
 30 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 28  1  0
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 16 17  1  0
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 27 24  1  0
 24 25  1  0
 24 26  1  0
 24 23  1  0
 23 22  2  0
 22 19  1  0
 19 20  2  0
 20 21  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
 28 30  1  0
 20 15  1  0
 19 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
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  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
 32 58  1  0
 13 46  1  0
 16 47  1  0
 17 48  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 23 51  1  0
 22 50  1  0
 21 49  1  0
 10 45  1  0
  9 44  1  0
M  END


  Mrv0541 02241209162D          

 32 35  0  0  0  0            999 V2000
    3.2162    1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3167   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9340    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0303    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7453    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    0.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -1.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
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 18 24  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0062796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C3OC(C)(C)C=CC3=C2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O7/c1-24(2,30)9-7-14-17(26)11-19-20(22(14)28)23(29)16(12-31-19)13-5-6-18-15(21(13)27)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3

> <INCHI_KEY>
SBSQRDFJISUOGV-UHFFFAOYSA-N

> <FORMULA>
C25H26O7

> <MOLECULAR_WEIGHT>
438.4697

> <EXACT_MASS>
438.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.27092701165715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-6-(3-hydroxy-3-methylbutyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.640527587333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486934250918019

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.886542845961086

> <JCHEM_PKA_STRONGEST_BASIC>
-2.630463206921359

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
121.30520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-hydroxy-3-methylbutyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

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       6.004   2.030   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.672   1.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.342   2.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.005   1.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.005  -0.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.342  -1.047   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.672  -0.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.004  -1.047   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.343  -0.280   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.855  -3.465   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.477  -2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.477  -1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.855  -0.385   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.855   1.155   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.191   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.191  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.856  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.522  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.190  -1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.190  -2.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.522  -3.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.856  -2.695   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.191  -3.465   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.522   1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.858   0.993   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.343   1.260   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.867   2.708   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.523   3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.523   1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.858   1.155   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.921   0.436   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.344  -2.587   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   32                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   26                                                       
CONECT   10   11   20                                                       
CONECT   11   10   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13                                                            
CONECT   15   16   29                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   24                                                  
CONECT   19   13   18   20                                                  
CONECT   20   10   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   18                                                            
CONECT   25   26                                                            
CONECT   26    1    9   25   27                                             
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   15   28   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    6                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone	HMDB

Chemical Formula

C₂₅H₂₆O₇

Average Mass

438.4697 Da

Monoisotopic Mass

438.16785 Da

IUPAC Name

5,7-dihydroxy-3-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-6-(3-hydroxy-3-methylbutyl)-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-hydroxy-3-methylbutyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

CC(C)(O)CCC1=C(O)C2=C(OC=C(C2=O)C2=CC=C3OC(C)(C)C=CC3=C2O)C=C1O

InChI Identifier

InChI=1S/C25H26O7/c1-24(2,30)9-7-14-17(26)11-19-20(22(14)28)23(29)16(12-31-19)13-5-6-18-15(21(13)27)8-10-25(3,4)32-18/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3

InChI Key

SBSQRDFJISUOGV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycyrrhiza glabra	Plant	KNApSAcK
Glycyrrhiza uralensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	4.02	ALOGPS
logP	4.64	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.31 m³·mol⁻¹	ChemAxon
Polarizability	47.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029904

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001154

KNApSAcK ID

C00019474

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

101999902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone (NP0062796)

MOL for NP0062796 (5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone)

3D MOL for NP0062796 (5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone)

3D SDF for NP0062796 (5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone)

3D-SDF for NP0062796 (5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone)

PDB for NP0062796 (5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone)

3D PDB for NP0062796 (5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone)

SMILES for NP0062796 (5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone)

INCHI for NP0062796 (5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone)

Structure for NP0062796 (5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone)

3D Structure for NP0062796 (5,7,2'-Trihydroxy-6-(3-hydroxy-3-methylbutyl)-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone)