NP-MRD: Showing NP-Card for parvifoliol G (NP0085968)

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Record Information

Version

2.0

Created at

2022-04-29 06:22:52 UTC

Updated at

2022-04-29 06:22:52 UTC

NP-MRD ID

NP0085968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

parvifoliol G

Description

2,5,6-Trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-3,4-dihydro-2H-1-benzopyran-7,8-diol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. parvifoliol G is found in Garcinia parvifolia . Based on a literature review very few articles have been published on 2,5,6-Trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-3,4-dihydro-2H-1-benzopyran-7,8-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208222D          

 31 32  0  0  0  0            999 V2000
    0.4323    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6566    1.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4691    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8118    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0940    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5637    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9065    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

     RDKit          3D

 73 74  0  0  0  0  0  0  0  0999 V2000
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    3.3527    1.7429   -1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.5741    1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    1.2387    0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    0.3531    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545    0.3617    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697    1.2340    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -0.4707   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983   -0.5078   -0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -1.2839   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070   -2.1146   -2.2777 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911   -1.2979   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -2.1313   -2.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -0.4714   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463   -0.4976   -0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8060   -2.3778   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -3.3348   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7505   -1.9547   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -2.5835    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288    0.4076    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    1.0034   -0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.7158   -0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380    1.1233    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -0.5813    2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.5064    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    0.4305    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    2.0155    3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032    0.5484   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    1.9988   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 21  1  0
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M  END


  Mrv1652304292208222D          

 31 32  0  0  0  0            999 V2000
    0.4323    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=C(C)C(C)=C(O)C(O)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-22(5)23(6)25(29)26(30)27(24)31-28/h11,13,15,29-30H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+

> <INCHI_KEY>
QLPJBLZJTMXETL-RSKMIKRQSA-N

> <FORMULA>
C28H42O3

> <MOLECULAR_WEIGHT>
426.641

> <EXACT_MASS>
426.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.52104077141369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-7,8-diol

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
8.473992104999999

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.657491064353685

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279823429703729

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9372177693904735

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
134.86379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-7,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.807   0.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.183  -1.037   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.173   0.142   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.689  -0.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.679   1.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.153   2.502   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.196   0.787   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.186   1.967   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.702   1.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.692   2.879   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.166   4.326   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.209   2.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.199   3.791   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.715   3.524   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.242   2.077   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.252   0.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.759   1.809   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19   31                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30    2                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₃

Average Mass

426.6410 Da

Monoisotopic Mass

426.31340 Da

IUPAC Name

2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-7,8-diol

Traditional Name

2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-7,8-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=C(C)C(C)=C(O)C(O)=C2O1

InChI Identifier

InChI=1S/C28H42O3/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-22(5)23(6)25(29)26(30)27(24)31-28/h11,13,15,29-30H,8-10,12,14,16-18H2,1-7H3/b20-13+,21-15+

InChI Key

QLPJBLZJTMXETL-RSKMIKRQSA-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
Garcinia parvifolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
1-benzopyran
Benzopyran
Chromane
Phenol
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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
logP	7.34	ALOGPS
logP	8.47	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	134.86 m³·mol⁻¹	ChemAxon
Polarizability	53.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00056050

Chemspider ID

17243940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16085272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for parvifoliol G (NP0085968)

MOL for NP0085968 (parvifoliol G)

3D MOL for NP0085968 (parvifoliol G)

3D SDF for NP0085968 (parvifoliol G)

3D-SDF for NP0085968 (parvifoliol G)

PDB for NP0085968 (parvifoliol G)

3D PDB for NP0085968 (parvifoliol G)

SMILES for NP0085968 (parvifoliol G)

INCHI for NP0085968 (parvifoliol G)

Structure for NP0085968 (parvifoliol G)

3D Structure for NP0085968 (parvifoliol G)