NP-MRD: Showing NP-Card for {8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid (NP0214331)

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Record Information

Version

1.0

Created at

2022-09-05 13:36:06 UTC

Updated at

2022-09-05 13:36:06 UTC

NP-MRD ID

NP0214331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid

Description

2-{8-[3-(Carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-3-yl}acetic acid belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. {8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid is found in Streptomyces coelicolor. 2-{8-[3-(Carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-3-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509412D          

 46 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004241509412D          

 46 51  0  0  0  0            999 V2000
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   -2.8579   -1.6500    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
   -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
   -5.0013   -0.4125    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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
    1.4289   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   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
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   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
    0.7145   -1.2375    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   -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
   -0.7145   -0.4125    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 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
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  2  0  0  0  0
 24 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(O)=O)CC2=C1C(=O)C1=C(O)C(=CC(O)=C1C2=O)C1=CC(O)=C2C(=O)C3=C(C(C)OC(CC(O)=O)C3)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)

> <INCHI_KEY>
VTIKDEXOEJDMJP-UHFFFAOYSA-N

> <FORMULA>
C32H26O14

> <MOLECULAR_WEIGHT>
634.546

> <EXACT_MASS>
634.132255517

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
63.69325474614334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-3-yl}acetic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
3.790877324666666

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.735992546129757

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.133977334892357

> <JCHEM_PKA_STRONGEST_BASIC>
-5.986613161189326

> <JCHEM_POLAR_SURFACE_AREA>
242.25999999999993

> <JCHEM_REFRACTIVITY>
156.13120000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -13.337   4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21   10   23                                                  
CONECT   23   22                                                            
CONECT   24   17   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   44                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33   42                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   31                                                       
CONECT   42   32   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   28   45                                                  
CONECT   45   44   24   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
2-{8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-3-yl}acetate	Generator

Chemical Formula

C₃₂H₂₆O₁₄

Average Mass

634.5460 Da

Monoisotopic Mass

634.13226 Da

IUPAC Name

2-{8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-3-yl}acetic acid

Traditional Name

{8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)=O)CC2=C1C(=O)C1=C(O)C(=CC(O)=C1C2=O)C1=CC(O)=C2C(=O)C3=C(C(C)OC(CC(O)=O)C3)C(=O)C2=C1O

InChI Identifier

InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)

InChI Key

VTIKDEXOEJDMJP-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

Species Name	Source	Reference
Streptomyces coelicolor	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
Benzoisochromanequinone
Naphthopyranone
Biphenol
Naphthopyran
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Dicarboxylic acid or derivatives
Benzenoid
Pyran
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
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	2.33	ALOGPS
logP	3.79	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	242.26 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.13 m³·mol⁻¹	ChemAxon
Polarizability	63.69 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

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References

General References

LOTUS database [Link]

Showing NP-Card for {8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid (NP0214331)

MOL for NP0214331 ({8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid)

3D MOL for NP0214331 ({8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid)

3D SDF for NP0214331 ({8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid)

3D-SDF for NP0214331 ({8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid)

PDB for NP0214331 ({8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid)

3D PDB for NP0214331 ({8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid)

SMILES for NP0214331 ({8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid)

INCHI for NP0214331 ({8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid)

Structure for NP0214331 ({8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid)

3D Structure for NP0214331 ({8-[3-(carboxymethyl)-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-6,9-dihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl}acetic acid)