NP-MRD: Showing NP-Card for 2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione (NP0209402)

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Record Information

Version

2.0

Created at

2022-09-05 06:48:12 UTC

Updated at

2022-09-05 06:48:12 UTC

NP-MRD ID

NP0209402

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione

Description

2-{9-[3-(Dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethyl-2,3-dihydro-1H-phenalene-1,3-dione belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on 2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethyl-2,3-dihydro-1H-phenalene-1,3-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052208482D          

 47 50  0  0  0  0            999 V2000
    3.5883   -8.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 28 87  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 34 89  1  0
 33 88  1  0
 39 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 43 97  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
M  END


  Mrv1652309052208482D          

 47 50  0  0  0  0            999 V2000
    3.5883   -8.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -9.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -9.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633   -8.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -8.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152  -10.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974  -10.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671  -11.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546  -11.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060  -12.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077  -11.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563  -12.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724  -10.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -9.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -8.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -7.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -7.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -7.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -6.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -5.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650   -4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -4.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -3.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    0.0000   -1.6500    0.0000 O   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
    1.4289   -0.0000    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   -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 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
    4.2868   -1.6500    0.0000 O   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
    2.1434   -1.2375    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
    3.5724   -2.8875    0.0000 O   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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  4  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 31 45  2  0  0  0  0
 37 45  1  0  0  0  0
 44 46  1  0  0  0  0
 27 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0209402

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(OC)C1CCC(OC1CCC(C)=CCCC(C)=CCC1(O)C(=O)C2=C3C(=C(C)C=C2O)C(O)=C(C)C(O)=C3C1=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H50O10/c1-19(12-14-25-23(35(45-7)46-8)13-15-26(47-25)36(5,6)43)10-9-11-20(2)16-17-37(44)33(41)28-24(38)18-21(3)27-29(28)30(34(37)42)32(40)22(4)31(27)39/h10,16,18,23,25-26,35,38-40,43-44H,9,11-15,17H2,1-8H3

> <INCHI_KEY>
ICCUZOIZSOBWFZ-UHFFFAOYSA-N

> <FORMULA>
C37H50O10

> <MOLECULAR_WEIGHT>
654.797

> <EXACT_MASS>
654.34039781

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.27680338852396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethyl-2,3-dihydro-1H-phenalene-1,3-dione

> <JCHEM_LOGP>
7.349746487333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.218270560577473

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.35543487513468

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0935456036478985

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
181.35860000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.698 -16.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.708 -17.879   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.192 -17.612   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.665 -16.165   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.655 -14.985   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.202 -18.792   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.728 -20.239   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.739 -21.418   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.222 -21.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.232 -22.331   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.758 -23.510   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.948 -21.341   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.412 -23.321   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.695 -19.704   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.685 -18.524   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.158 -17.077   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.148 -15.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.622 -14.450   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.105 -14.183   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.611 -13.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.085 -11.823   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.075 -10.644   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.548  -9.197   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.031  -8.929   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.538  -8.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.011  -6.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.991  -6.570   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    9   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   46                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   45                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44   31   37                                                  
CONECT   46   44   27   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀O₁₀

Average Mass

654.7970 Da

Monoisotopic Mass

654.34040 Da

IUPAC Name

2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethyl-2,3-dihydro-1H-phenalene-1,3-dione

Traditional Name

2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione

CAS Registry Number

Not Available

SMILES

COC(OC)C1CCC(OC1CCC(C)=CCCC(C)=CCC1(O)C(=O)C2=C3C(=C(C)C=C2O)C(O)=C(C)C(O)=C3C1=O)C(C)(C)O

InChI Identifier

InChI=1S/C37H50O10/c1-19(12-14-25-23(35(45-7)46-8)13-15-26(47-25)36(5,6)43)10-9-11-20(2)16-17-37(44)33(41)28-24(38)18-21(3)27-29(28)30(34(37)42)32(40)22(4)31(27)39/h10,16,18,23,25-26,35,38-40,43-44H,9,11-15,17H2,1-8H3

InChI Key

ICCUZOIZSOBWFZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Phenalane
1-naphthol
2-naphthol
Naphthalene
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Acyloin
Vinylogous acid
Tertiary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	7.35	ChemAxon
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181.36 m³·mol⁻¹	ChemAxon
Polarizability	71.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162953118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione (NP0209402)

MOL for NP0209402 (2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione)

3D MOL for NP0209402 (2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione)

3D SDF for NP0209402 (2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione)

3D-SDF for NP0209402 (2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione)

PDB for NP0209402 (2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione)

3D PDB for NP0209402 (2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione)

SMILES for NP0209402 (2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione)

INCHI for NP0209402 (2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione)

Structure for NP0209402 (2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione)

3D Structure for NP0209402 (2-{9-[3-(dimethoxymethyl)-6-(2-hydroxypropan-2-yl)oxan-2-yl]-3,7-dimethylnona-2,6-dien-1-yl}-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione)