NP-MRD: Showing NP-Card for Thonningine A (NP0057041)

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Record Information

Version

2.0

Created at

2022-04-28 02:36:26 UTC

Updated at

2022-04-28 02:36:26 UTC

NP-MRD ID

NP0057041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thonningine A

Description

Thonningine a belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group. Thus, thonningine a is considered to be a flavonoid lipid molecule. Thonningine A is found in Millettia thonningii . Thonningine a is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261511352D          

 31 35  0  0  0  0            999 V2000
    7.6391    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    8.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233    7.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    8.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252    8.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.9485    0.2721    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9806    0.8985    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2937    1.9445    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012    0.5715    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.9669    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950    0.4358    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    0.5124    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    1.2305    1.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735    0.4584    3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289   -0.1279   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.0531    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    0.6703    1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765   -0.7092   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -0.6709   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -1.8186    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -1.8602    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2150   -0.7045   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    0.4350   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    0.4609   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496    1.3848   -0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778    0.9025   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716   -0.4528    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -1.4030   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2427   -2.0368   -2.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -1.4439   -1.8625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -0.8465   -1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -0.9110   -1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738   -1.6436   -2.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -1.0862   -3.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -0.2680   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -0.1560   -0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9955    0.4735    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7432   -0.5073   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8420    2.7428    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9073    1.5858    2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    2.3380    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    1.5881    2.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691    0.4587    3.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242   -0.5946    2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    0.8436    3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    0.7191    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -2.7406    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064   -2.7330    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758    1.3295   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476    0.9325   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.4685    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -0.6194   -3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -1.8930   -4.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956   -0.3439   -3.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 28  1  0
 28 27  1  0
 27 30  2  0
 30 31  1  0
 31  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 26  2  0
 26 25  1  0
 25 23  1  0
 23 24  2  0
 23 13  1  0
 13 11  2  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 22  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 26 27  1  0
 19 14  1  0
  6 30  1  0
 11 10  1  0
 18 17  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
  5 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 21 45  1  0
 21 46  1  0
 19 44  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  1 32  1  0
  1 33  1  0
M  END


  Mrv1533004261511352D          

 31 35  0  0  0  0            999 V2000
    7.6391    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672    8.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233    7.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002    8.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252    8.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(=CC2=C(OC)C2=C1OC(=O)C(=C2O)C1=CC=C2OCOC2=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H18O8/c1-10(2)14-8-12-19(26-3)17-18(24)16(11-5-6-13-15(7-11)29-9-28-13)23(25)31-21(17)22(27-4)20(12)30-14/h5-8,24H,1,9H2,2-4H3

> <INCHI_KEY>
DHHUFQCTMOFVTD-UHFFFAOYSA-N

> <FORMULA>
C23H18O8

> <MOLECULAR_WEIGHT>
422.389

> <EXACT_MASS>
422.10016754

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.66489980633259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-4,9-dimethoxy-2-(prop-1-en-2-yl)-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.121012645333333

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6515369648684635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.865864378022824

> <JCHEM_POLAR_SURFACE_AREA>
96.59000000000002

> <JCHEM_REFRACTIVITY>
109.2732

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thonningine A

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      14.260  11.313   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.926  10.543   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.925   6.693   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.258  11.313   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.591  13.623   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.591  15.163   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.579  15.129   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.110  15.290   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.737  13.883   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.592  12.853   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.880  16.624   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.420  16.624   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.110  17.958   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.126   6.217   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.220   7.463   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.126   8.709   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4   12                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18    3   15                                                  
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    8   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   23                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₁₈O₈

Average Mass

422.3890 Da

Monoisotopic Mass

422.10017 Da

IUPAC Name

6-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-4,9-dimethoxy-2-(prop-1-en-2-yl)-7H-furo[3,2-g]chromen-7-one

Traditional Name

thonningine A

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=CC2=C(OC)C2=C1OC(=O)C(=C2O)C1=CC=C2OCOC2=C1)C(C)=C

InChI Identifier

InChI=1S/C23H18O8/c1-10(2)14-8-12-19(26-3)17-18(24)16(11-5-6-13-15(7-11)29-9-28-13)23(25)31-21(17)22(27-4)20(12)30-14/h5-8,24H,1,9H2,2-4H3

InChI Key

DHHUFQCTMOFVTD-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
Millettia thonningii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

8-methoxypsoralens

Alternative Parents

Substituents

5-methoxypsoralen
8-methoxypsoralen
Hydroxyisoflavonoid
Furanoisoflavonoid skeleton
Isoflav-3-enone skeleton
Isoflavonoid skeleton
Isoflavonoid
Benzopyran
1-benzopyran
Benzodioxole
Benzofuran
Anisole
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Vinylogous acid
Furan
Heteroaromatic compound
Lactone
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Other Flavonoids (LMPK12160034 )

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	2.81	ALOGPS
logP	3.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	5.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	96.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.27 m³·mol⁻¹	ChemAxon
Polarizability	43.66 Å³	ChemAxon
Number of Rings	5	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

54715763

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Thonningine A (NP0057041)

MOL for NP0057041 (Thonningine A)

3D MOL for NP0057041 (Thonningine A)

3D SDF for NP0057041 (Thonningine A)

3D-SDF for NP0057041 (Thonningine A)

PDB for NP0057041 (Thonningine A)

3D PDB for NP0057041 (Thonningine A)

SMILES for NP0057041 (Thonningine A)

INCHI for NP0057041 (Thonningine A)

Structure for NP0057041 (Thonningine A)

3D Structure for NP0057041 (Thonningine A)