NP-MRD: Showing NP-Card for Toddacoumaquinone (NP0139265)

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Record Information

Version

1.0

Created at

2022-06-29 19:46:40 UTC

Updated at

2022-06-29 19:46:40 UTC

NP-MRD ID

NP0139265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Toddacoumaquinone

Description

Toddacoumaquinone belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Toddacoumaquinone is found in Toddalia asiatica. Toddacoumaquinone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521442D          

 30 33  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -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
    0.7145   -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
    0.7145    1.2375    0.0000 C   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
    3.5724   -0.4125    0.0000 C   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 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
 17 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 24 30  2  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    3.9979    3.4133    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    2.6440    0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606    1.2678    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406    0.4988    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969   -0.9322    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -1.6618    0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -1.5580    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -2.9153    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -3.4570   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -4.9195   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033   -2.6517   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -1.2952   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.4144   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -0.1728    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.7288    2.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -0.4919    3.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.6691    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    1.2544   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558    2.1040   -0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574    2.4188    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    1.0123   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    1.6110   -2.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    1.3522   -3.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    0.5013   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    0.2787   -4.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.0444   -2.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    0.1641   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -0.7427    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    0.7054    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.3881    0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7052    3.3297   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    4.4792    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    3.0351    0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973    0.9741    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -3.5235    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384   -5.3225   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -5.0716   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826   -5.3788    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -3.0729   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.5106    3.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0171   -0.5170    3.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.2873    4.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    0.9089    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194    2.6742    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    1.5722    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536    3.3293    0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    2.2639   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    1.7989   -4.6648 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  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 28  2  0
 28 29  1  0
 29 30  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 27  2  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 23 22  2  0
 29  3  1  0
 27 13  1  0
 28  7  1  0
 22 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  8 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 23 48  1  0
 22 47  1  0
M  END


  Mrv1533004171521442D          

 30 33  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -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
    0.7145   -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
    0.7145    1.2375    0.0000 C   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
    3.5724   -0.4125    0.0000 C   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 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
 17 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 24 30  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0139265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C2=CC(C)=CC(=C2C1=O)C1=C(OC)C=C(OC)C2=C1OC(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H18O7/c1-11-7-13-15(24)9-18(29-4)22(26)20(13)14(8-11)21-17(28-3)10-16(27-2)12-5-6-19(25)30-23(12)21/h5-10H,1-4H3

> <INCHI_KEY>
SQTLGMZYHSFVGI-UHFFFAOYSA-N

> <FORMULA>
C23H18O7

> <MOLECULAR_WEIGHT>
406.39

> <EXACT_MASS>
406.10525292

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.72931439921388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(5,7-dimethoxy-2-oxo-2H-chromen-8-yl)-2-methoxy-6-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.743905677999999

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08968752530797

> <JCHEM_PKA_STRONGEST_BASIC>
-4.409584097180476

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
111.49619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(5,7-dimethoxy-2-oxochromen-8-yl)-2-methoxy-6-methylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.905  -3.374   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16   12   17   30                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   16   24                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₁₈O₇

Average Mass

406.3900 Da

Monoisotopic Mass

406.10525 Da

IUPAC Name

8-(5,7-dimethoxy-2-oxo-2H-chromen-8-yl)-2-methoxy-6-methyl-1,4-dihydronaphthalene-1,4-dione

Traditional Name

8-(5,7-dimethoxy-2-oxochromen-8-yl)-2-methoxy-6-methylnaphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=CC(C)=CC(=C2C1=O)C1=C(OC)C=C(OC)C2=C1OC(=O)C=C2

InChI Identifier

InChI=1S/C23H18O7/c1-11-7-13-15(24)9-18(29-4)22(26)20(13)14(8-11)21-17(28-3)10-16(27-2)12-5-6-19(25)30-23(12)21/h5-10H,1-4H3

InChI Key

SQTLGMZYHSFVGI-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Toddalia asiatica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Coumarin
Benzopyran
1-benzopyran
Anisole
Phenol ether
Aryl ketone
Quinone
Alkyl aryl ether
Pyranone
Pyran
Heteroaromatic compound
Vinylogous ester
Lactone
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.87	ALOGPS
logP	2.74	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	111.5 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

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

10046907

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Toddacoumaquinone (NP0139265)

MOL for NP0139265 (Toddacoumaquinone)

3D MOL for NP0139265 (Toddacoumaquinone)

3D SDF for NP0139265 (Toddacoumaquinone)

3D-SDF for NP0139265 (Toddacoumaquinone)

PDB for NP0139265 (Toddacoumaquinone)

3D PDB for NP0139265 (Toddacoumaquinone)

SMILES for NP0139265 (Toddacoumaquinone)

INCHI for NP0139265 (Toddacoumaquinone)

Structure for NP0139265 (Toddacoumaquinone)

3D Structure for NP0139265 (Toddacoumaquinone)