NP-MRD: Showing NP-Card for kenusanone F 7-methyl ether (NP0042653)

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Record Information

Version

2.0

Created at

2021-06-21 00:15:52 UTC

Updated at

2021-06-30 00:17:51 UTC

NP-MRD ID

NP0042653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kenusanone F 7-methyl ether

Provided By

JEOL Database JEOL Logo

Description

(3S)-3alpha,5-Dihydroxy-3-(4-hydroxy-3-prenyl-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position. kenusanone F 7-methyl ether is found in Dalbergia melanoxylon. kenusanone F 7-methyl ether was first documented in 2013 (Mutai, P., et al.). Based on a literature review very few articles have been published on (3S)-3alpha,5-Dihydroxy-3-(4-hydroxy-3-prenyl-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102153D          

 53 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102153D          

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    3.8302   -0.4464    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.8732    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.6706    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -2.7168    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    0.0785    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -3.6113    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -3.3968    4.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -3.1003    4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.7249    5.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    0.3697    4.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -1.0369    4.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -2.2735   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.4331   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.1999   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
 28 12  1  0  0  0  0
 19 25  2  0  0  0  0
 25 14  1  0  0  0  0
 12 14  1  0  0  0  0
  9  3  2  0  0  0  0
 28 29  2  0  0  0  0
 12 11  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  1  0  0  0  0
  4  5  2  0  0  0  0
 25 26  1  0  0  0  0
  5  7  1  0  0  0  0
 26 27  1  0  0  0  0
 17 18  1  0  0  0  0
  8 10  1  0  0  0  0
 19 20  1  0  0  0  0
 14 15  2  0  0  0  0
 20 21  1  0  0  0  0
  7  8  2  0  0  0  0
 21 22  2  3  0  0  0
 15 16  1  0  0  0  0
 22 23  1  0  0  0  0
  7 28  1  0  0  0  0
 22 24  1  0  0  0  0
 16 17  2  0  0  0  0
 12 13  1  6  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
  9 35  1  0  0  0  0
  4 33  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
  6 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 13 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C2=C1C(=O)[C@](O[H])(C1=C([H])C([H])=C(O[H])C(=C1OC([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-12(2)5-6-14-16(23)8-7-15(20(14)28-4)22(26)11-29-18-10-13(27-3)9-17(24)19(18)21(22)25/h5,7-10,23-24,26H,6,11H2,1-4H3/t22-/m1/s1

> <INCHI_KEY>
JTJQHIJZMZOLER-JOCHJYFZSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.34375151631776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3,5-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.8529302406666663

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.298326351321537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.460705277478617

> <JCHEM_PKA_STRONGEST_BASIC>
-4.410255639203181

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
108.1108

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3,5-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-2H-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.5188    4.7985   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    4.8407   -1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    4.0238   -2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    3.1728   -3.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    2.3854   -3.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    1.5684   -4.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    2.4435   -3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    3.3137   -2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    4.0876   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    3.4550   -1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    3.0267   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.5803   -2.8117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2392    1.3138   -3.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5650   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.4357   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -0.3698    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -1.0366    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -1.7480    1.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -0.9690    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -1.6642    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -0.9895    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -1.5374    3.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -2.9898    3.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -0.6816    4.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -0.2123   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -0.2132   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -1.3445   -2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    1.5722   -3.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.8865   -4.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    5.1307   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    5.4931   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532    3.7996   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    3.0938   -3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    1.1038   -5.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    4.7537   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    3.7277   -3.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810    3.1469   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    0.6023   -4.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.9816   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.4464    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.8732    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.6706    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -2.7168    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    0.0785    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -3.6113    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -3.3968    4.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -3.1003    4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.7249    5.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    0.3697    4.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -1.0369    4.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -2.2735   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.4331   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.1999   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 17 19  1  0
 28 12  1  0
 19 25  2  0
 25 14  1  0
 12 14  1  0
  9  3  2  0
 28 29  2  0
 12 11  1  0
  5  6  1  0
  3  4  1  0
  3  2  1  0
 11 10  1  0
  2  1  1  0
  4  5  2  0
 25 26  1  0
  5  7  1  0
 26 27  1  0
 17 18  1  0
  8 10  1  0
 19 20  1  0
 14 15  2  0
 20 21  1  0
  7  8  2  0
 21 22  2  3
 15 16  1  0
 22 23  1  0
  7 28  1  0
 22 24  1  0
 16 17  2  0
 12 13  1  6
 11 36  1  0
 11 37  1  0
  9 35  1  0
  4 33  1  0
 15 39  1  0
 16 40  1  0
  6 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 13 38  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.519   4.798  -2.010  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.191   4.841  -1.500  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.272   4.024  -2.100  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.515   3.173  -3.180  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.482   2.385  -3.690  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.797   1.568  -4.743  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.203   2.443  -3.128  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.951   3.314  -2.069  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.988   4.088  -1.548  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.274   3.455  -1.473  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.354   3.027  -2.312  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.188   1.580  -2.812  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.239   1.314  -3.765  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.341   0.565  -1.676  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.620   0.436  -1.093  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.836  -0.370   0.021  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.770  -1.037   0.609  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.071  -1.748   1.737  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.480  -0.969   0.064  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.690  -1.664   0.738  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.097  -0.990   2.024  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.249  -1.537   3.246  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.057  -2.990   3.586  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.660  -0.682   4.418  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.302  -0.212  -1.121  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.933  -0.213  -1.721  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.055  -1.345  -2.597  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.110   1.572  -3.607  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.272   0.887  -4.621  0.00  0.00           O+0
HETATM   30  H   UNK     0      -5.552   5.131  -3.052  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.125   5.493  -1.420  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.953   3.800  -1.898  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.492   3.094  -3.643  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.978   1.104  -5.025  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.796   4.754  -0.710  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.447   3.728  -3.155  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.281   3.147  -1.739  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.896   0.602  -4.341  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.468   0.982  -1.506  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.830  -0.446   0.454  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.258  -1.873   2.254  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.576  -1.671   0.097  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.424  -2.717   0.873  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.293   0.079   1.910  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.812  -3.611   2.723  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.974  -3.397   4.027  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.246  -3.100   4.314  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.899  -0.725   5.203  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.792   0.370   4.141  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.609  -1.037   4.832  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.174  -2.273  -2.031  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.198  -1.433  -3.273  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.955  -1.200  -3.202  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    9    4    2                                                  
CONECT    4    3    5   33                                                  
CONECT    5    6    4    7                                                  
CONECT    6    5   34                                                       
CONECT    7    5    8   28                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8    3   35                                                  
CONECT   10   11    8                                                       
CONECT   11   12   10   36   37                                             
CONECT   12   28   14   11   13                                             
CONECT   13   12   38                                                       
CONECT   14   25   12   15                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   40                                                  
CONECT   17   19   18   16                                                  
CONECT   18   17   41                                                       
CONECT   19   17   25   20                                                  
CONECT   20   19   21   42   43                                             
CONECT   21   20   22   44                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   45   46   47                                             
CONECT   24   22   48   49   50                                             
CONECT   25   19   14   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   51   52   53                                             
CONECT   28   12   29    7                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    6                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   18                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
   -5.5188    4.7985   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    4.8407   -1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    4.0238   -2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    3.1728   -3.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    2.3854   -3.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    1.5684   -4.7431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    2.4435   -3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    3.3137   -2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    4.0876   -1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737    3.4550   -1.4731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    3.0267   -2.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.5803   -2.8117 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2392    1.3138   -3.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    0.5650   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.4357   -1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -0.3698    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -1.0366    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -1.7480    1.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -0.9690    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -1.6642    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -0.9895    2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -1.5374    3.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572   -2.9898    3.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -0.6816    4.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3023   -0.2123   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -0.2132   -1.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -1.3445   -2.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    1.5722   -3.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    0.8865   -4.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    5.1307   -3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    5.4931   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9532    3.7996   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    3.0938   -3.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9781    1.1038   -5.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7957    4.7537   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471    3.7277   -3.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2810    3.1469   -1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    0.6023   -4.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.9816   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -0.4464    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.8732    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.6706    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -2.7168    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    0.0785    1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8118   -3.6113    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -3.3968    4.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462   -3.1003    4.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -0.7249    5.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916    0.3697    4.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -1.0369    4.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -2.2735   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.4331   -3.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.1999   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 17 19  1  0
 28 12  1  0
 19 25  2  0
 25 14  1  0
 12 14  1  0
  9  3  2  0
 28 29  2  0
 12 11  1  0
  5  6  1  0
  3  4  1  0
  3  2  1  0
 11 10  1  0
  2  1  1  0
  4  5  2  0
 25 26  1  0
  5  7  1  0
 26 27  1  0
 17 18  1  0
  8 10  1  0
 19 20  1  0
 14 15  2  0
 20 21  1  0
  7  8  2  0
 21 22  2  3
 15 16  1  0
 22 23  1  0
  7 28  1  0
 22 24  1  0
 16 17  2  0
 12 13  1  6
 11 36  1  0
 11 37  1  0
  9 35  1  0
  4 33  1  0
 15 39  1  0
 16 40  1  0
  6 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 13 38  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(3S)-3a,5-Dihydroxy-3-(4-hydroxy-3-prenyl-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one	Generator
(3S)-3Α,5-dihydroxy-3-(4-hydroxy-3-prenyl-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one	Generator

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

(3S)-3,5-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(3S)-3,5-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-7-methoxy-2H-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(OC([H])([H])[H])=C([H])C2=C1C(=O)[C@](O[H])(C1=C([H])C([H])=C(O[H])C(=C1OC([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])O2

InChI Identifier

InChI=1S/C22H24O7/c1-12(2)5-6-14-16(23)8-7-15(20(14)28-4)22(26)11-29-18-10-13(27-3)9-17(24)19(18)21(22)25/h5,7-10,23-24,26H,6,11H2,1-4H3/t22-/m1/s1

InChI Key

JTJQHIJZMZOLER-JOCHJYFZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Dalbergia melanoxylon	JEOL database	Mutai, P., et al, Phytochem. Lett. 6, 671 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

3'-prenylated isoflavanones

Alternative Parents

Substituents

3'-prenylated isoflavanone
2p-methoxyisoflavonoid-skeleton
7-methoxyisoflavonoid-skeleton
Hydroxyisoflavonoid
Isoflavanol
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Acyloin
Benzenoid
Vinylogous acid
Tertiary alcohol
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
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	2.84	ALOGPS
logP	3.85	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.11 m³·mol⁻¹	ChemAxon
Polarizability	41.34 Å³	ChemAxon
Number of Rings	3	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

102105357

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mutai, P., et al. (2013). Mutai, P., et al, Phytochem. Lett. 6, 671 (2013). Phytochem..

Showing NP-Card for kenusanone F 7-methyl ether (NP0042653)

MOL for NP0042653 (kenusanone F 7-methyl ether)

3D MOL for NP0042653 (kenusanone F 7-methyl ether)

3D SDF for NP0042653 (kenusanone F 7-methyl ether)

3D-SDF for NP0042653 (kenusanone F 7-methyl ether)

PDB for NP0042653 (kenusanone F 7-methyl ether)

3D PDB for NP0042653 (kenusanone F 7-methyl ether)

SMILES for NP0042653 (kenusanone F 7-methyl ether)

INCHI for NP0042653 (kenusanone F 7-methyl ether)

Structure for NP0042653 (kenusanone F 7-methyl ether)

3D Structure for NP0042653 (kenusanone F 7-methyl ether)