NP-MRD: Showing NP-Card for 1-Methoxyphaseollidin (NP0045337)

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Record Information

Version

2.0

Created at

2022-03-17 19:18:10 UTC

Updated at

2022-03-17 19:18:10 UTC

NP-MRD ID

NP0045337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Methoxyphaseollidin

Description

1-Methoxyphaseollidin belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, 1-methoxyphaseollidin is considered to be a flavonoid lipid molecule. 1-Methoxyphaseollidin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1-methoxyphaseollidin has been detected, but not quantified in, pulses and winged beans. 1-Methoxyphaseollidin is found in Erythrina vogelii and Glycyrrhiza aspera. This could make 1-methoxyphaseollidin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241220272D          

 26 29  0  0  0  0            999 V2000
    0.2053   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    2.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -2.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -2.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.9334    1.5028    3.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.7236    2.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    0.9073    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    1.8199    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    2.0009   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    2.9191   -0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792    1.2546   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    0.3193   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804    0.1619   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5938   -0.8178    0.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3742   -0.1139   -0.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -0.7581   -0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -1.8335   -1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -2.6852   -2.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7950   -2.3977   -2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -1.3096   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794   -1.1360   -2.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -0.5014   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.6612   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    0.3847    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    0.4172    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.1255    2.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344    0.7360    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171   -1.8934   -0.8867 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4882   -1.8120   -2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -0.4513   -2.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614    1.2180    4.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    1.4099    3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679    2.5544    3.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    2.4070    1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    3.5004    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7492    1.3930   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5608   -1.2382    1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0093   -3.5441   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977   -3.0590   -3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180   -0.4251   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359    0.9544   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8131    1.5246   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    0.1449    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119    1.0635    3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287   -0.3068    2.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277   -0.6424    3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188   -0.1667   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    1.0902    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0844    1.5327   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -2.9227   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -2.3960   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -2.3160   -2.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  4  3  1  0
  8  9  1  0
 24 10  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 10 33  1  1
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  1
 25 47  1  0
 25 48  1  0
  7 32  1  0
  6 31  1  0
  4 30  1  0
M  END


  Mrv0541 02241220272D          

 26 29  0  0  0  0            999 V2000
    0.2053   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    1.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    2.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -0.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -2.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -2.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C3OC4=C(C=CC(O)=C4CC=C(C)C)C3COC2=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3

> <INCHI_KEY>
YKTZRMXYANFKQR-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76513435383942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.934225073999999

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.673651450298042

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.071167544371269

> <JCHEM_PKA_STRONGEST_BASIC>
-4.411678027541428

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
99.28479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

> <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       0.383  -0.539   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.921  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.537  -1.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.077  -1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.999  -0.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.690   2.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.230   2.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.846   0.846   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.384   0.692   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.309   1.924   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.461   4.077   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.077   3.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.999   5.156   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.692  -0.539   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.539  -2.077   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.308  -2.846   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.077  -2.077   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.461  -2.846   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.461  -4.384   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.077  -5.156   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.308  -4.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.539  -5.156   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.924  -4.384   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.924  -2.846   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.309  -5.156   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.428   0.370   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    9                                                       
CONECT    6    7   12                                                       
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    6   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   26                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   21                                                  
CONECT   17    1   16   18                                                  
CONECT   18    3   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   16   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   15   23                                                       
CONECT   25   23                                                            
CONECT   26   14                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
3,9-Dihydroxy-1-methoxy-10-prenylpterocarpan	HMDB

Chemical Formula

C₂₁H₂₂O₅

Average Mass

354.3964 Da

Monoisotopic Mass

354.14672 Da

IUPAC Name

3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

Traditional Name

3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol

CAS Registry Number

65428-13-9

SMILES

COC1=C2C3OC4=C(C=CC(O)=C4CC=C(C)C)C3COC2=CC(O)=C1

InChI Identifier

InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3

InChI Key

YKTZRMXYANFKQR-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
Erythrina vogelii	Plant	KNApSAcK
Glycyrrhiza aspera	LOTUS Database	35616633
Psophocarpus tetragonolobus	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
Isoflavanol
Isoflavan
Chromane
1-benzopyran
Benzopyran
Coumaran
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Pterocarpans (LMPK12070094 )

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	3.66	ALOGPS
logP	3.93	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.28 m³·mol⁻¹	ChemAxon
Polarizability	37.77 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

HMDB0029319

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000380

KNApSAcK ID

C00009654

Chemspider ID

24843027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44257468

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-Methoxyphaseollidin (NP0045337)

MOL for NP0045337 (1-Methoxyphaseollidin)

3D MOL for NP0045337 (1-Methoxyphaseollidin)

3D SDF for NP0045337 (1-Methoxyphaseollidin)

3D-SDF for NP0045337 (1-Methoxyphaseollidin)

PDB for NP0045337 (1-Methoxyphaseollidin)

3D PDB for NP0045337 (1-Methoxyphaseollidin)

SMILES for NP0045337 (1-Methoxyphaseollidin)

INCHI for NP0045337 (1-Methoxyphaseollidin)

Structure for NP0045337 (1-Methoxyphaseollidin)

3D Structure for NP0045337 (1-Methoxyphaseollidin)