NP-MRD: Showing NP-Card for 5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+ (NP0042903)

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Record Information

Version

2.0

Created at

2021-06-21 00:27:03 UTC

Updated at

2021-06-30 00:18:17 UTC

NP-MRD ID

NP0042903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+

Provided By

JEOL Database JEOL Logo

Description

(2S)-5-Hydroxy-2alpha-[(1R)-1beta,2alpha-dihydroxy-4-oxocyclohexane-1alpha-yl]-6,7-dimethoxy-2,3-dihydro-4H-1-benzopyran-4-one belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+ is found in Piper carniconnectivum C. DC. It was first documented in 2014 (Freitas, G. C., et al.). Based on a literature review very few articles have been published on (2S)-5-Hydroxy-2alpha-[(1R)-1beta,2alpha-dihydroxy-4-oxocyclohexane-1alpha-yl]-6,7-dimethoxy-2,3-dihydro-4H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102273D          

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M  END

     RDKit          3D

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  Mrv1652306212102273D          

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  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 17 37  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@@]([H])(C([H])([H])C2=O)[C@@]2(O[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]2([H])O[H])=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O8/c1-23-11-7-10-14(15(21)16(11)24-2)9(19)6-13(25-10)17(22)4-3-8(18)5-12(17)20/h7,12-13,20-22H,3-6H2,1-2H3/t12-,13+,17-/m1/s1

> <INCHI_KEY>
APKLMFXWPFKKNT-IIYDPXPESA-N

> <FORMULA>
C17H20O8

> <MOLECULAR_WEIGHT>
352.339

> <EXACT_MASS>
352.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.10125858256592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(1R,2R)-1,2-dihydroxy-4-oxocyclohexyl]-5-hydroxy-6,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.337146406

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.475049870285556

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.26130227767518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.351280986462653

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
84.68679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1R,2R)-1,2-dihydroxy-4-oxocyclohexyl]-5-hydroxy-6,7-dimethoxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.7865    6.5994    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    6.4477   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    5.2044   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    4.0381    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.8146   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    2.7504   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    3.9052   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    3.8883   -3.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    5.1242   -1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    6.2783   -2.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    6.4340   -3.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    1.4507   -2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.3457   -3.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.3188   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    0.4696   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2757   -0.6542    0.8374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3440   -0.3312    1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -2.0254    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -3.1090    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -3.1374    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -4.2008    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -1.8190    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.7631    1.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1419   -1.0794    0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.7225    0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    6.2968    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    7.6608    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    6.0475    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529    4.0506    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    2.9750   -4.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    7.3909   -3.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    5.6427   -4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    6.4614   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.4026   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.6231   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.5184   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.6237    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -1.9648   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -2.3316   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -2.9458    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -4.0863    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -1.9835    3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.5100    3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.1991    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -1.1517    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0
  9  7  1  0
 18 19  1  0
  7  6  2  0
 19 20  1  0
  3  9  2  0
 20 22  1  0
  5  4  2  0
 22 23  1  0
 23 16  1  0
  4  3  1  0
 20 21  2  0
  5 25  1  0
 12 13  2  0
  6 12  1  0
  3  2  1  0
 12 14  1  0
  9 10  1  0
 14 15  1  0
  7  8  1  0
 15 25  1  0
 10 11  1  0
  5  6  1  0
  2  1  1  0
 15 16  1  0
 16 17  1  1
 23 24  1  0
  4 29  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  6
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  1
  8 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 17 37  1  0
 24 45  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      -0.787   6.599   1.378  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.763   6.448  -0.034  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.474   5.204  -0.533  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.389   4.038   0.233  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.101   2.815  -0.379  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.136   2.750  -1.754  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.044   3.905  -2.535  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.265   3.888  -3.889  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.276   5.124  -1.924  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.309   6.278  -2.672  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.592   6.434  -3.275  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.523   1.451  -2.335  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.701   1.346  -3.546  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.746   0.319  -1.371  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.265   0.470  -0.242  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.276  -0.654   0.837  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.344  -0.331   1.758  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.618  -2.025   0.225  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.761  -3.109   1.290  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.443  -3.137   2.202  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.950  -4.201   2.560  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.920  -1.819   2.767  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.033  -0.763   1.666  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.142  -1.079   0.827  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.048   1.722   0.452  0.00  0.00           O+0
HETATM   26  H   UNK     0       0.166   6.297   1.827  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.936   7.661   1.598  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.624   6.048   1.817  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.553   4.051   1.305  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.511   2.975  -4.158  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.598   7.391  -3.805  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.791   5.643  -4.005  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.386   6.461  -2.521  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.781   0.403  -1.031  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.605  -0.623  -1.908  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.283   0.518  -0.661  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.269   0.624   1.954  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.565  -1.965  -0.326  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.156  -2.332  -0.488  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.651  -2.946   1.907  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.864  -4.086   0.806  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.896  -1.984   3.236  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.212  -1.510   3.543  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.248   0.199   2.146  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.938  -1.152   1.386  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    9    4    2                                                  
CONECT    4    5    3   29                                                  
CONECT    5    4   25    6                                                  
CONECT    6    7   12    5                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   30                                                       
CONECT    9    7    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   31   32   33                                             
CONECT   12   13    6   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   34   35                                             
CONECT   15   14   25   16   36                                             
CONECT   16   18   23   15   17                                             
CONECT   17   16   37                                                       
CONECT   18   16   19   38   39                                             
CONECT   19   18   20   40   41                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   42   43                                             
CONECT   23   22   16   24   44                                             
CONECT   24   23   45                                                       
CONECT   25    5   15                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31   11                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -0.7865    6.5994    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7630    6.4477   -0.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    5.2044   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891    4.0381    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.8146   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1361    2.7504   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    3.9052   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    3.8883   -3.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    5.1242   -1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    6.2783   -2.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    6.4340   -3.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    1.4507   -2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.3457   -3.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.3188   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    0.4696   -0.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2757   -0.6542    0.8374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3440   -0.3312    1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184   -2.0254    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -3.1090    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -3.1374    2.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -4.2008    2.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -1.8190    2.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -0.7631    1.6661 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1419   -1.0794    0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.7225    0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    6.2968    1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    7.6608    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    6.0475    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529    4.0506    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106    2.9750   -4.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    7.3909   -3.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    5.6427   -4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    6.4614   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.4026   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.6231   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825    0.5184   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    0.6237    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5648   -1.9648   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -2.3316   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -2.9458    1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -4.0863    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -1.9835    3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124   -1.5100    3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.1991    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -1.1517    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 18  1  0
  9  7  1  0
 18 19  1  0
  7  6  2  0
 19 20  1  0
  3  9  2  0
 20 22  1  0
  5  4  2  0
 22 23  1  0
 23 16  1  0
  4  3  1  0
 20 21  2  0
  5 25  1  0
 12 13  2  0
  6 12  1  0
  3  2  1  0
 12 14  1  0
  9 10  1  0
 14 15  1  0
  7  8  1  0
 15 25  1  0
 10 11  1  0
  5  6  1  0
  2  1  1  0
 15 16  1  0
 16 17  1  1
 23 24  1  0
  4 29  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  6
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  1
  8 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 17 37  1  0
 24 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S)-5-Hydroxy-2a-[(1R)-1b,2a-dihydroxy-4-oxocyclohexane-1a-yl]-6,7-dimethoxy-2,3-dihydro-4H-1-benzopyran-4-one	Generator
(2S)-5-Hydroxy-2α-[(1R)-1β,2α-dihydroxy-4-oxocyclohexane-1α-yl]-6,7-dimethoxy-2,3-dihydro-4H-1-benzopyran-4-one	Generator

Chemical Formula

C₁₇H₂₀O₈

Average Mass

352.3390 Da

Monoisotopic Mass

352.11582 Da

IUPAC Name

(2S)-2-[(1R,2R)-1,2-dihydroxy-4-oxocyclohexyl]-5-hydroxy-6,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-2-[(1R,2R)-1,2-dihydroxy-4-oxocyclohexyl]-5-hydroxy-6,7-dimethoxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(O[C@@]([H])(C([H])([H])C2=O)[C@@]2(O[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]2([H])O[H])=C([H])C(OC([H])([H])[H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C17H20O8/c1-23-11-7-10-14(15(21)16(11)24-2)9(19)6-13(25-10)17(22)4-3-8(18)5-12(17)20/h7,12-13,20-22H,3-6H2,1-2H3/t12-,13+,17-/m1/s1

InChI Key

APKLMFXWPFKKNT-IIYDPXPESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Piper carniconnectivum	JEOL database	Freitas, G. C., et al., Phytochem. 97, 81 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Anisole
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
1,2-diol
Ketone
Secondary alcohol
Cyclic ketone
Ether
Oxacycle
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
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	0.37	ALOGPS
logP	0.34	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.69 m³·mol⁻¹	ChemAxon
Polarizability	35.1 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

102436635

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Freitas, G. C., et al. (2014). Freitas, G. C., et al., Phytochem. 97, 81 (2014). Phytochem..

Showing NP-Card for 5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+ (NP0042903)

MOL for NP0042903 (5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+)

3D MOL for NP0042903 (5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+)

3D SDF for NP0042903 (5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+)

3D-SDF for NP0042903 (5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+)

PDB for NP0042903 (5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+)

3D PDB for NP0042903 (5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+)

SMILES for NP0042903 (5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+)

INCHI for NP0042903 (5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+)

Structure for NP0042903 (5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+)

3D Structure for NP0042903 (5-(2S-1'R)-hydroxy-2-(1',2'-dihydroxy-4'-oxo-cyclohexyl)-6,7-dimethoxy-2,+)