NP-MRD: Showing NP-Card for [(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid (NP0271997)

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Record Information

Version

2.0

Created at

2022-09-08 18:28:10 UTC

Updated at

2022-09-08 18:28:10 UTC

NP-MRD ID

NP0271997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid is found in Streptomyces coelicolor.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220282D          

 48 53  0  0  1  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8579   -4.1250    0.0000 C   0  0  2  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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
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    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  6  0  0  0
 18 43  2  0  0  0  0
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 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
 11 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

 74 79  0  0  0  0  0  0  0  0999 V2000
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    6.5876    1.2411   -0.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8183    0.7211   -0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082220282D          

 48 53  0  0  1  0            999 V2000
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   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   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
   -4.2868   -4.9500    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
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  1  6  0  0  0
 18 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
 11 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0271997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](CC(O)=O)C(O)C2=C1C(=O)C1=C(O)C(=CC(O)=C1C2=O)C1=CC(O)=C2C(=O)C3=C([C@@H](C)O[C@H](CC(O)=O)C3O)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O16/c1-7-17-21(27(41)13(47-7)5-15(35)36)31(45)19-11(33)3-9(25(39)23(19)29(17)43)10-4-12(34)20-24(26(10)40)30(44)18-8(2)48-14(6-16(37)38)28(42)22(18)32(20)46/h3-4,7-8,13-14,27-28,33-34,39-42H,5-6H2,1-2H3,(H,35,36)(H,37,38)/t7-,8-,13-,14-,27?,28?/m1/s1

> <INCHI_KEY>
GQRMXDMYGDSWRP-HLILGXINSA-N

> <FORMULA>
C32H26O16

> <MOLECULAR_WEIGHT>
666.544

> <EXACT_MASS>
666.122084757

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
65.42630635493386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.9528850306666659

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6814709736331688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0794522842686867

> <JCHEM_PKA_STRONGEST_BASIC>
-3.537393693521449

> <JCHEM_POLAR_SURFACE_AREA>
282.71999999999997

> <JCHEM_REFRACTIVITY>
158.54619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   47                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   46                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   43                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   41                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   23   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   29   42                                                  
CONECT   42   41                                                            
CONECT   43   18   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   15   47                                                  
CONECT   47   46   11   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₆O₁₆

Average Mass

666.5440 Da

Monoisotopic Mass

666.12208 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](CC(O)=O)C(O)C2=C1C(=O)C1=C(O)C(=CC(O)=C1C2=O)C1=CC(O)=C2C(=O)C3=C([C@@H](C)O[C@H](CC(O)=O)C3O)C(=O)C2=C1O

InChI Identifier

InChI=1S/C32H26O16/c1-7-17-21(27(41)13(47-7)5-15(35)36)31(45)19-11(33)3-9(25(39)23(19)29(17)43)10-4-12(34)20-24(26(10)40)30(44)18-8(2)48-14(6-16(37)38)28(42)22(18)32(20)46/h3-4,7-8,13-14,27-28,33-34,39-42H,5-6H2,1-2H3,(H,35,36)(H,37,38)/t7-,8-,13-,14-,27?,28?/m1/s1

InChI Key

GQRMXDMYGDSWRP-HLILGXINSA-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

Classification

Not classified

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	1.95	ChemAxon
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	282.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.55 m³·mol⁻¹	ChemAxon
Polarizability	65.43 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid (NP0271997)

MOL for NP0271997 ([(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

3D MOL for NP0271997 ([(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

3D SDF for NP0271997 ([(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

3D-SDF for NP0271997 ([(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

PDB for NP0271997 ([(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

3D PDB for NP0271997 ([(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

SMILES for NP0271997 ([(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

INCHI for NP0271997 ([(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

Structure for NP0271997 ([(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)

3D Structure for NP0271997 ([(1r,3r)-8-[(1r,3r)-3-(carboxymethyl)-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-8-yl]-4,6,9-trihydroxy-1-methyl-5,10-dioxo-1h,3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid)