NP-MRD: Showing NP-Card for 5-Dehydroxyparatocarpin K (NP0137668)

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Record Information

Version

2.0

Created at

2022-05-31 16:02:40 UTC

Updated at

2022-05-31 16:02:40 UTC

NP-MRD ID

NP0137668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Dehydroxyparatocarpin K

Description

5-Dehydroxyparatocarpin K belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton. 5-Dehydroxyparatocarpin K is found in Cullen corylifolium. Based on a literature review very few articles have been published on 5-Dehydroxyparatocarpin K.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218022D          

 25 28  0  0  1  0            999 V2000
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  1  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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.6414   -0.1243    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241    0.7778    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    2.1333    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    0.8464   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    0.4639   -1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760   -0.0472   -1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.4455   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -0.9251   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884   -1.0082    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.6073    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.1240    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    0.2818    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046   -1.4986    1.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389   -1.7823    0.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4223   -0.7001    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259    0.6389    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    1.6273    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    1.3112    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    2.3435    1.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996   -0.0159    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232   -0.9786    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246   -2.1723   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -1.3470   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -1.0107   -2.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3916    0.0184   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3316   -1.1808    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305    0.1548    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211    2.7864    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6101    2.5481    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916    1.9214    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742    1.2249   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    0.5408   -2.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -0.3826   -2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001   -0.6642    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -2.6794    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    0.9058    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    2.6616    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2624    2.0953    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7209   -0.2336    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442   -2.0074    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -2.1019   -1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -3.2445   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 22  1  0
 22 23  1  0
 23 24  2  0
 23  8  1  0
  8  9  2  0
  9 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  2  1  0
  2  1  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 13 14  1  0
  6 11  1  0
 21 15  1  0
  7  8  1  0
 14 35  1  1
 22 41  1  0
 22 42  1  0
 10 34  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END


  Mrv1652305312218022D          

 25 28  0  0  1  0            999 V2000
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  1  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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC(=O)C2=C(O1)C=C1OC(C)(C)C=CC1=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O4/c1-20(2)8-7-13-9-15-16(22)10-17(12-3-5-14(21)6-4-12)23-19(15)11-18(13)24-20/h3-9,11,17,21H,10H2,1-2H3/t17-/m0/s1

> <INCHI_KEY>
AZNAWXMYPBINIJ-KRWDZBQOSA-N

> <FORMULA>
C20H18O4

> <MOLECULAR_WEIGHT>
322.36

> <EXACT_MASS>
322.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.385696385800344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(4-hydroxyphenyl)-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9,11-tetraen-7-one

> <JCHEM_LOGP>
3.692862095666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.020399990404787

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.47166482187684

> <JCHEM_PKA_STRONGEST_BASIC>
-4.631433577253336

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
91.7214

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-(4-hydroxyphenyl)-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9,11-tetraen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17    6                                                       
CONECT   19    2   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈O₄

Average Mass

322.3600 Da

Monoisotopic Mass

322.12051 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

124858-37-3

SMILES

[H][C@]1(CC(=O)C2=C(O1)C=C1OC(C)(C)C=CC1=C2)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C20H18O4/c1-20(2)8-7-13-9-15-16(22)10-17(12-3-5-14(21)6-4-12)23-19(15)11-18(13)24-20/h3-9,11,17,21H,10H2,1-2H3/t17-/m0/s1

InChI Key

AZNAWXMYPBINIJ-KRWDZBQOSA-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
Cullen corylifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoflavonoids. Pyranoflavonoids are compounds containing a pyran ring fused to a 2-phenyl-1,4-benzopyran skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Pyranoflavonoids

Direct Parent

Pyranoflavonoids

Alternative Parents

Substituents

Pyranoflavonoid
4'-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Monohydroxyflavonoid
Flavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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

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

9690088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11515298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 5-Dehydroxyparatocarpin K (NP0137668)

MOL for NP0137668 (5-Dehydroxyparatocarpin K)

3D MOL for NP0137668 (5-Dehydroxyparatocarpin K)

3D SDF for NP0137668 (5-Dehydroxyparatocarpin K)

3D-SDF for NP0137668 (5-Dehydroxyparatocarpin K)

PDB for NP0137668 (5-Dehydroxyparatocarpin K)

3D PDB for NP0137668 (5-Dehydroxyparatocarpin K)

SMILES for NP0137668 (5-Dehydroxyparatocarpin K)

INCHI for NP0137668 (5-Dehydroxyparatocarpin K)

Structure for NP0137668 (5-Dehydroxyparatocarpin K)

3D Structure for NP0137668 (5-Dehydroxyparatocarpin K)