NP-MRD: Showing NP-Card for 1-O-Methylglycyrol (NP0056806)

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Record Information

Version

2.0

Created at

2022-04-28 02:27:36 UTC

Updated at

2022-04-28 02:27:36 UTC

NP-MRD ID

NP0056806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-Methylglycyrol

Description

3-O-Methylglycyrol belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan. Thus, 3-O-methylglycyrol is considered to be a flavonoid lipid molecule. 3-O-Methylglycyrol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 3-O-methylglycyrol has been detected, but not quantified in, root vegetables. 1-O-Methylglycyrol is found in Glycyrrhiza spp. and Glycyrrhiza uralensis . This could make 3-O-methylglycyrol a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307252D          

 28 31  0  0  0  0            999 V2000
    8.4737    3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6684    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3921    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    1.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    1.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211    2.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 24 22  2  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.4721   -3.7847    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -2.4639    1.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -1.9787    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -2.7615    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -2.2221    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -3.0217    0.9076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960   -2.5252    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367   -3.2466    0.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -1.1955    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -0.4066    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969   -0.7133    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    0.2459   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8594    1.5386   -0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    2.5428   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    1.8518   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.8679    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    0.8896    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -0.3403    0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -0.8769    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -0.0643    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985    1.2780    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.1988    1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -0.5862    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    0.1528    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    1.4013   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608    1.5608   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5242    0.4563   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    2.9028   -1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -4.1686    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -3.7596    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -4.4652    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -3.8151    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -1.7418    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    0.0395   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    3.4854   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    2.8768   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446    2.7389    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.6161    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    2.9912    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    0.3019    1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -0.5367    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    2.2826    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -0.3854   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883    0.1129   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0904    0.8732   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    3.6868   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260    3.2589   -2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    2.9084   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5 19  2  0
 19 18  1  0
 18  9  2  0
  9 10  1  0
 10 16  2  0
 16 17  1  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 11  2  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23  3  1  0
  6  5  1  0
 17 18  1  0
 11 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
 15 36  1  0
 14 35  1  0
 12 34  1  0
 11 33  1  0
 22 37  1  0
 22 38  1  0
 22 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 27 44  1  0
 27 45  1  0
 28 46  1  0
 28 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061307252D          

 28 31  0  0  0  0            999 V2000
    8.4737    3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6684    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0975    2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3921    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948    1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0341    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008    1.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    0.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -0.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    1.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104    1.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211    2.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578   -0.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 24 22  2  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 27 21  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C3=C(C4=C(O3)C=C(O)C=C4)C(=O)O2)C(OC)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3

> <INCHI_KEY>
ACDSUMGMZHXCRO-UHFFFAOYSA-N

> <FORMULA>
C22H20O6

> <MOLECULAR_WEIGHT>
380.3906

> <EXACT_MASS>
380.125988372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73091730111287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-3,5-dimethoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.114111112

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.103970696042522

> <JCHEM_PKA_STRONGEST_BASIC>
-4.227997768291277

> <JCHEM_POLAR_SURFACE_AREA>
78.13000000000001

> <JCHEM_REFRACTIVITY>
104.80779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-3,5-dimethoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

> <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      15.818   7.327   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.048   5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.358   3.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.515   5.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.665   4.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.368   1.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.128   4.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.737   0.639   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.590   3.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.130   0.801   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.510   5.951   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.295   2.883   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.032   1.471   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.283   3.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.975   2.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.959   3.009   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.593   0.889   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.518   1.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.900   2.265   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.745   3.552   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.363   2.353   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.211  -0.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.926   3.588   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.365  -1.598   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      15.513   2.001   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.053   4.928   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.399   3.554   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.748  -0.398   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   14                                                       
CONECT    8    6   13                                                       
CONECT    9   12   16                                                       
CONECT   10   15   17                                                       
CONECT   11    1    2    5                                                  
CONECT   12    6    9   23                                                  
CONECT   13    8   16   18                                                  
CONECT   14    7   15   20                                                  
CONECT   15   10   14   25                                                  
CONECT   16    9   13   27                                                  
CONECT   17   10   19   28                                                  
CONECT   18   13   21   22                                                  
CONECT   19   17   20   21                                                  
CONECT   20   14   19   26                                                  
CONECT   21   18   19   27                                                  
CONECT   22   18   24   28                                                  
CONECT   23   12                                                            
CONECT   24   22                                                            
CONECT   25    3   15                                                       
CONECT   26    4   20                                                       
CONECT   27   16   21                                                       
CONECT   28   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
5-O-Methylglycryol	HMDB
1-O-Methylglycyrol	HMDB
5-O-Methylglycyrol	HMDB
9-Hydroxy-1,3-dimethoxy-2-prenylcoumestan	HMDB

Chemical Formula

C₂₂H₂₀O₆

Average Mass

380.3906 Da

Monoisotopic Mass

380.12599 Da

IUPAC Name

14-hydroxy-3,5-dimethoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

Traditional Name

14-hydroxy-3,5-dimethoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C3=C(C4=C(O3)C=C(O)C=C4)C(=O)O2)C(OC)=C1CC=C(C)C

InChI Identifier

InChI=1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3

InChI Key

ACDSUMGMZHXCRO-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 spp.	Plant	KNApSAcK
Glycyrrhiza uralensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Coumestans

Direct Parent

Coumestans

Alternative Parents

Not Available

Substituents

Not Available

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	4.03	ALOGPS
logP	4.11	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.81 m³·mol⁻¹	ChemAxon
Polarizability	40.73 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

HMDB0033883

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012076

KNApSAcK ID

C00009780

Chemspider ID

4477913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-O-Methylglycyrol (NP0056806)

MOL for NP0056806 (1-O-Methylglycyrol)

3D MOL for NP0056806 (1-O-Methylglycyrol)

3D SDF for NP0056806 (1-O-Methylglycyrol)

3D-SDF for NP0056806 (1-O-Methylglycyrol)

PDB for NP0056806 (1-O-Methylglycyrol)

3D PDB for NP0056806 (1-O-Methylglycyrol)

SMILES for NP0056806 (1-O-Methylglycyrol)

INCHI for NP0056806 (1-O-Methylglycyrol)

Structure for NP0056806 (1-O-Methylglycyrol)

3D Structure for NP0056806 (1-O-Methylglycyrol)