NP-MRD: Showing NP-Card for 9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one (NP0229724)

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Record Information

Version

2.0

Created at

2022-09-06 09:54:33 UTC

Updated at

2022-09-06 09:54:33 UTC

NP-MRD ID

NP0229724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one

Description

9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one is found in Garcinia subelliptica and Justicia procumbens. Based on a literature review very few articles have been published on 9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211542D          

 46 52  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062211542D          

 46 52  0  0  1  0            999 V2000
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    0.4965    2.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    3.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    3.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    2.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6703    2.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987    3.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7141    3.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    4.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    5.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9842    5.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    4.7760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5534    5.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    3.9690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8965    3.7141    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
    3.5724   -1.2375    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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    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
    1.5303   -4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -4.9320    0.0000 O   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
    0.0000   -1.6500    0.0000 O   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
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
  6 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
  3 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(=C1)C(O[C@@H]1OC[C@](O)(CO)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H32O15/c1-38-19-6-14-15(7-20(19)39-2)26(16-8-40-28(36)23(16)22(14)13-3-4-18-21(5-13)44-12-43-18)45-30-27(31(37,10-32)11-42-30)46-29-25(35)24(34)17(33)9-41-29/h3-7,17,24-25,27,29-30,32-35,37H,8-12H2,1-2H3/t17-,24-,25+,27-,29-,30-,31+/m0/s1

> <INCHI_KEY>
HBUCXSOGVZJQHH-IJZDSENBSA-N

> <FORMULA>
C31H32O15

> <MOLECULAR_WEIGHT>
644.582

> <EXACT_MASS>
644.17412033

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.27323706956634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

> <JCHEM_LOGP>
0.2547456033333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.447660488343377

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.884817129017604

> <JCHEM_PKA_STRONGEST_BASIC>
-3.142680507827654

> <JCHEM_POLAR_SURFACE_AREA>
201.28999999999996

> <JCHEM_REFRACTIVITY>
151.7506

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.594   1.684   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.564   2.828   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.334   4.162   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.927   4.788   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.810   5.626   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.779   6.771   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.840   3.842   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.985   4.872   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.664   6.378   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.200   6.854   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.880   8.361   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.024   9.391   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.704  10.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.489   8.915   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.633   9.946   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.809   7.409   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.273   6.933   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.857  -7.960   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.483  -9.367   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.015  -9.206   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.133  -2.786   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.609  -4.251   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.038  -1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.133  -0.294   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   15                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   11    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
CONECT   26    6   27   46                                                  
CONECT   27   26   28   43                                                  
CONECT   28   27   29   38                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   28    5   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39    3   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   27   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   26                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₂O₁₅

Average Mass

644.5820 Da

Monoisotopic Mass

644.17412 Da

IUPAC Name

9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-1H,3H-naphtho[2,3-c]furan-1-one

Traditional Name

9-(2H-1,3-benzodioxol-5-yl)-4-{[(2S,3R,4R)-4-hydroxy-4-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3H-naphtho[2,3-c]furan-1-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=C1)C(O[C@@H]1OC[C@](O)(CO)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C31H32O15/c1-38-19-6-14-15(7-20(19)39-2)26(16-8-40-28(36)23(16)22(14)13-3-4-18-21(5-13)44-12-43-18)45-30-27(31(37,10-32)11-42-30)46-29-25(35)24(34)17(33)9-41-29/h3-7,17,24-25,27,29-30,32-35,37H,8-12H2,1-2H3/t17-,24-,25+,27-,29-,30-,31+/m0/s1

InChI Key

HBUCXSOGVZJQHH-IJZDSENBSA-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
Garcinia subelliptica	LOTUS Database	35616633
Justicia procumbens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Arylnaphthalene lignan skeleton
Lignan lactone
Phenolic glycoside
Naphthofuran
Glycosyl compound
O-glycosyl compound
Isobenzofuranone
Naphthalene
Phthalide
Isocoumaran
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Oxacycle
Carboxylic acid derivative
Ether
Organoheterocyclic compound
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Organic oxide
Alcohol
Hydrocarbon derivative
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
logP	0.25	ChemAxon
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	201.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	151.75 m³·mol⁻¹	ChemAxon
Polarizability	63.27 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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PubChem Compound

163085795

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References

General References

LOTUS database [Link]

Showing NP-Card for 9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one (NP0229724)

MOL for NP0229724 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

3D MOL for NP0229724 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

3D SDF for NP0229724 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

3D-SDF for NP0229724 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

PDB for NP0229724 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

3D PDB for NP0229724 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

SMILES for NP0229724 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

INCHI for NP0229724 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

Structure for NP0229724 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)

3D Structure for NP0229724 (9-(2h-1,3-benzodioxol-5-yl)-4-{[(2s,3r,4r)-4-hydroxy-4-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxolan-2-yl]oxy}-6,7-dimethoxy-3h-naphtho[2,3-c]furan-1-one)