NP-MRD: Showing NP-Card for 6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0231432)

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Record Information

Version

2.0

Created at

2022-09-06 12:17:27 UTC

Updated at

2022-09-06 12:17:28 UTC

NP-MRD ID

NP0231432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-[(4A-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Based on a literature review very few articles have been published on 6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214172D          

 62 68  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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  6 62  1  0  0  0  0
M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062214172D          

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M  END
> <DATABASE_ID>
NP0231432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1CC2(SC34CC(CC(=O)OC)OC(C)C3(O)C(=O)C3=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C3O)C4=O)C(=O)C3=CC=CC(O)=C3C(=O)C2(O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O21S/c1-14-39(54)33(50)24-18(6-5-7-20(24)41)31(48)37(39,12-16(58-14)10-22(42)56-3)62-38-13-17(11-23(43)57-4)59-15(2)40(38,55)34(51)25-19(32(38)49)8-9-21(26(25)44)60-36-29(47)27(45)28(46)30(61-36)35(52)53/h5-9,14-17,27-30,36,41,44-47,54-55H,10-13H2,1-4H3,(H,52,53)

> <INCHI_KEY>
YKYYSFPTRCUBFI-UHFFFAOYSA-N

> <FORMULA>
C40H42O21S

> <MOLECULAR_WEIGHT>
890.82

> <EXACT_MASS>
890.193929546

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
86.40093424201575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.15365581000000078

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9245795036887925

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7045348810501473

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998669971765

> <JCHEM_POLAR_SURFACE_AREA>
336.71000000000004

> <JCHEM_REFRACTIVITY>
203.22080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <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      -9.737  -0.804   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.673  -1.917   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.105  -3.395   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.601  -3.760   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.046  -4.503   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.438  -3.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.104  -4.165   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.770  -3.395   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -3.770  -4.935   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -4.397  -6.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.302  -5.096   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.834  -5.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.739  -4.011   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.270  -4.172   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -9.897  -5.579   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -10.176  -2.926   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -11.707  -3.087   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.460  -6.664   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.555  -7.910   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.181  -9.316   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.023  -7.749   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.650  -9.155   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.118  -8.995   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.744 -10.401   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.586  -8.834   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.960  -7.427   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.428  -7.266   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.477  -8.512   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.150  -9.918   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.756 -11.164   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.287 -11.003   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.913  -9.597   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.445  -9.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.071  -8.029   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.603  -7.868   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.166  -6.783   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.350 -10.681   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.882 -10.520   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.724 -12.088   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.629 -13.334   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.192 -12.249   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.566 -13.656   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.681 -10.079   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.308 -11.486   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.865  -6.181   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.239  -4.774   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.437  -4.165   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.191  -5.070   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.103  -3.395   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.231  -4.165   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.564  -3.395   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.564  -1.855   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.231  -1.085   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.231   0.455   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.103  -1.855   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.437  -1.085   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.437   0.455   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.770  -1.855   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.770  -0.315   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.104  -1.085   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.104   0.455   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -6.438  -1.855   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   62                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   47   58                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   21   45                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   10   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   43                                                  
CONECT   26   25   27   45                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   43                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   31   42                                                  
CONECT   42   41                                                            
CONECT   43   29   25   44                                                  
CONECT   44   43                                                            
CONECT   45   26   10   46                                                  
CONECT   46   45                                                            
CONECT   47    8   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   49   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    8   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60    6                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Value	Source
6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₄₀H₄₂O₂₁S

Average Mass

890.8200 Da

Monoisotopic Mass

890.19393 Da

IUPAC Name

6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CC1CC2(SC34CC(CC(=O)OC)OC(C)C3(O)C(=O)C3=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C3O)C4=O)C(=O)C3=CC=CC(O)=C3C(=O)C2(O)C(C)O1

InChI Identifier

InChI=1S/C40H42O21S/c1-14-39(54)33(50)24-18(6-5-7-20(24)41)31(48)37(39,12-16(58-14)10-22(42)56-3)62-38-13-17(11-23(43)57-4)59-15(2)40(38,55)34(51)25-19(32(38)49)8-9-21(26(25)44)60-36-29(47)27(45)28(46)30(61-36)35(52)53/h5-9,14-17,27-30,36,41,44-47,54-55H,10-13H2,1-4H3,(H,52,53)

InChI Key

YKYYSFPTRCUBFI-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 naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Naphthoquinone
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Tetralin
Naphthalene
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Beta-hydroxy acid
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Vinylogous acid
Methyl ester
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Dialkylthioether
Sulfenyl compound
Thioether
Polyol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
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	0.15	ChemAxon
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	336.71 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	203.22 m³·mol⁻¹	ChemAxon
Polarizability	86.4 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

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

162814214

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (NP0231432)

MOL for NP0231432 (6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for NP0231432 (6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for NP0231432 (6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for NP0231432 (6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for NP0231432 (6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for NP0231432 (6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for NP0231432 (6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for NP0231432 (6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for NP0231432 (6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for NP0231432 (6-[(4a-{[9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)