NP-MRD: Showing NP-Card for Thonningine B (NP0057042)

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Record Information

Version

2.0

Created at

2022-04-28 02:36:28 UTC

Updated at

2022-04-28 02:36:28 UTC

NP-MRD ID

NP0057042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thonningine B

Description

Thonningine b 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 b is considered to be a flavonoid lipid molecule. Thonningine B is found in Millettia thonningii . Thonningine b is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500522D          

 30 33  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -1.5395    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 12 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -7.1586   -0.4187   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815    0.4891   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7408    1.7933   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    0.1966   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.0968   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    0.4387   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    0.8056   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    2.1054   -0.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    2.6421   -1.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -0.1456   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    0.1963   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.5154   -0.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859   -0.7090    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -0.3575   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -0.1110   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    0.1983   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905    0.2710   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    0.5870   -0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2698    0.6515    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423    0.0302    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -0.2822    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -2.0114    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -2.8326    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -2.3032    0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -1.4546    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -1.7997    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613   -3.0902    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -3.5605    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -0.8518    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987   -0.9663    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2408   -0.2756   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7689   -1.3809    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0221    1.7177   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5905    2.2315   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916    2.5195   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    2.1519   -0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    1.9139   -2.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    3.0922   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    3.4810   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    1.8811   -0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238   -0.1656   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329    0.3942   -2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2755    0.9008    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3352   -0.3630    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8121    1.3833    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    0.0918    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -0.4671    2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -4.3907    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -4.0265    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -2.8126    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 21  1  0
 21 20  2  0
 14 13  1  0
 13 11  2  0
 11 12  1  0
 11 10  1  0
 10 25  2  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 30  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 20 17  1  0
 22 13  1  0
  6 29  1  0
  7 10  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 16 42  1  0
 15 41  1  0
 21 47  1  0
 20 46  1  0
 12 40  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
  5 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  1 31  1  0
  1 32  1  0
M  END


  Mrv1533004201500522D          

 30 33  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -1.5395    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 12 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0057042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=C(O)C2=C(OC1=O)C(OC)=C1OC(=CC1=C2OC)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O7/c1-11(2)15-10-14-19(27-4)17-18(24)16(12-6-8-13(26-3)9-7-12)23(25)30-21(17)22(28-5)20(14)29-15/h6-10,24H,1H2,2-5H3

> <INCHI_KEY>
JFOIHGHOZIMXTP-UHFFFAOYSA-N

> <FORMULA>
C23H20O7

> <MOLECULAR_WEIGHT>
408.406

> <EXACT_MASS>
408.120902984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
43.285351842032846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.3401079119999997

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.843696573128975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8668933855378156

> <JCHEM_POLAR_SURFACE_AREA>
87.36000000000001

> <JCHEM_REFRACTIVITY>
109.9695

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thonningine B

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.133  -0.294   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.578  -1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.348  -0.206   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.348  -2.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   26                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   12   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    9   27                                                  
CONECT   27   26                                                            
CONECT   28   18   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₀O₇

Average Mass

408.4060 Da

Monoisotopic Mass

408.12090 Da

IUPAC Name

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

Traditional Name

thonningine B

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=C(O)C2=C(OC1=O)C(OC)=C1OC(=CC1=C2OC)C(C)=C

InChI Identifier

InChI=1S/C23H20O7/c1-11(2)15-10-14-19(27-4)17-18(24)16(12-6-8-13(26-3)9-7-12)23(25)30-21(17)22(28-5)20(14)29-15/h6-10,24H,1H2,2-5H3

InChI Key

JFOIHGHOZIMXTP-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
Furanoisoflavonoid skeleton
Hydroxyisoflavonoid
Isoflav-3-enone skeleton
Isoflavonoid skeleton
Isoflavonoid
Benzopyran
1-benzopyran
Benzofuran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Furan
Lactone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Other Flavonoids (LMPK12160033 )

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	3.34	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.97 m³·mol⁻¹	ChemAxon
Polarizability	43.29 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

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

54715762

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Thonningine B (NP0057042)

MOL for NP0057042 (Thonningine B)

3D MOL for NP0057042 (Thonningine B)

3D SDF for NP0057042 (Thonningine B)

3D-SDF for NP0057042 (Thonningine B)

PDB for NP0057042 (Thonningine B)

3D PDB for NP0057042 (Thonningine B)

SMILES for NP0057042 (Thonningine B)

INCHI for NP0057042 (Thonningine B)

Structure for NP0057042 (Thonningine B)

3D Structure for NP0057042 (Thonningine B)