NP-MRD: Showing NP-Card for Robustone (NP0056589)

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Record Information

Version

2.0

Created at

2022-04-28 02:18:46 UTC

Updated at

2022-04-28 02:18:46 UTC

NP-MRD ID

NP0056589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Robustone

Description

Robustone belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Thus, robustone is considered to be a flavonoid lipid molecule. Robustone is found in Derris robusta and Millettia thonningii . Robustone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251523392D          

 27 31  0  0  0  0            999 V2000
    7.7371    7.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2068    8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    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
    6.2102    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
    4.0668    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
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    8.5354    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
  2  4  1  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
    6.0907    0.5732   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432    0.2288   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    0.4908    1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -1.1841   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -1.5985    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.6316   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223    0.7244   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    1.6944   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    1.3125   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715    2.2360   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    1.8554   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0992    0.5159   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    0.1056   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   -0.9380   -0.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -1.3091   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321   -0.6767    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7403    0.3598    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4105    0.7310    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8662    0.7746    1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0385    0.1886    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4883   -0.8944    0.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -0.4403   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -1.6691    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.0241   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072   -0.9863   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692   -2.3274    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    1.1142   -0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869    0.8114   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6852   -0.2977   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236    1.4597   -1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5356    1.5107    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243   -0.2074    1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    0.2476    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -1.9245    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   -2.6598    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    2.7566   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    2.5633   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028   -1.4494   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -2.1127   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    1.5347    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5690    0.8906    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6385   -0.2373    1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -3.1114    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2 27  1  0
 27  7  1  0
  7  8  2  0
  8  9  1  0
  9 24  2  0
 24 25  1  0
 25 26  1  0
 25  6  2  0
  6  5  1  0
  5  4  2  0
 24 22  1  0
 22 23  2  0
 22 12  1  0
 12 11  2  0
 11 10  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  2  0
  4  2  1  0
 18 13  1  0
  6  7  1  0
 17 16  1  0
 10  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  8 36  1  0
 26 43  1  0
  5 35  1  0
  4 34  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 20 41  1  0
 20 42  1  0
 18 40  1  0
M  END


  Mrv1533004251523392D          

 27 31  0  0  0  0            999 V2000
    7.7371    7.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2068    8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    7.2979    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
    6.2102    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
    4.0668    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
    5.4957    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    8.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    8.5354    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
  2  4  1  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=CC3=C(C(O)=C2C=C1)C(=O)C(=CO3)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3

> <INCHI_KEY>
KGSSUTVUTPLSQW-UHFFFAOYSA-N

> <FORMULA>
C21H16O6

> <MOLECULAR_WEIGHT>
364.353

> <EXACT_MASS>
364.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03968954427772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.207859902666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.237959412626748

> <JCHEM_PKA_STRONGEST_BASIC>
-4.468301547432353

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
97.88140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
robustone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      14.443  14.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.926  15.163   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.453  16.610   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.926  13.623   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.592  12.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.258  11.313   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.925  12.853   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.591  13.623   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.259  13.623   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.259  15.163   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.592  15.933   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.126   6.217   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.220   7.463   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.126   8.709   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.590   8.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   18                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    2                                                       
CONECT   19   10   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   19                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₆O₆

Average Mass

364.3530 Da

Monoisotopic Mass

364.09469 Da

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-5-hydroxy-8,8-dimethyl-4H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

robustone

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC3=C(C(O)=C2C=C1)C(=O)C(=CO3)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3

InChI Key

KGSSUTVUTPLSQW-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
Derris robusta	Plant	KNApSAcK
Millettia thonningii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

6-prenylated isoflavanone
Hydroxyisoflavonoid
Isoflavone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
Benzodioxole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050245 )

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	3.75	ALOGPS
logP	4.21	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.24	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	97.88 m³·mol⁻¹	ChemAxon
Polarizability	38.04 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

5983661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Robustone (NP0056589)

MOL for NP0056589 (Robustone)

3D MOL for NP0056589 (Robustone)

3D SDF for NP0056589 (Robustone)

3D-SDF for NP0056589 (Robustone)

PDB for NP0056589 (Robustone)

3D PDB for NP0056589 (Robustone)

SMILES for NP0056589 (Robustone)

INCHI for NP0056589 (Robustone)

Structure for NP0056589 (Robustone)

3D Structure for NP0056589 (Robustone)