NP-MRD: Showing NP-Card for (1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione (NP0252647)

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Record Information

Version

2.0

Created at

2022-09-07 16:13:44 UTC

Updated at

2022-09-07 16:13:44 UTC

NP-MRD ID

NP0252647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218132D          

 51 57  0  0  1  0            999 V2000
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 51  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072218132D          

 51 57  0  0  1  0            999 V2000
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  2  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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    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  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
   -2.2494   -1.7362    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
   -2.1434   -2.8875    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  1  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    0.0000    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  2  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 26 39  2  0  0  0  0
 33 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
  9 47  1  0  0  0  0
  4 47  1  0  0  0  0
 47 48  2  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC2=C([C@@H](C)O1)C(=O)C1=C(C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C1C1=C3C=C4[C@H](O)[C@@H](C)O[C@H](C)C4=C(O)C3=C(O)C(O)=C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O15/c1-10-5-17-21(11(2)48-10)29(41)24-15(6-14(7-18(24)27(17)39)50-36-35(47)33(45)28(40)20(9-37)51-36)23-16-8-19-22(12(3)49-13(4)26(19)38)30(42)25(16)32(44)34(46)31(23)43/h6-8,10-13,20,26,28,33,35-38,40,42-47H,5,9H2,1-4H3/t10-,11-,12-,13-,20-,26-,28-,33+,35-,36-/m1/s1

> <INCHI_KEY>
ZURNEHJLALYXOI-CJBWUQIUSA-N

> <FORMULA>
C36H38O15

> <MOLECULAR_WEIGHT>
710.685

> <EXACT_MASS>
710.221070524

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.62389818569571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R)-1,3-dimethyl-9-[(1R,3R,4S)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-5,10-dione

> <JCHEM_LOGP>
0.6880180046666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.35586137063241

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.519394184310009

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5376054826799415

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999994

> <JCHEM_REFRACTIVITY>
177.0864

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-1,3-dimethyl-9-[(1R,3R,4S)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H-naphtho[2,3-c]pyran-5,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.199  -3.241   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   47                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   25                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25                                                       
CONECT   25   24    8   26                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38   26   33                                                  
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   36   46                                                  
CONECT   46   45                                                            
CONECT   47    9    4   48                                                  
CONECT   48   47                                                            
CONECT   49    5   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    2                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈O₁₅

Average Mass

710.6850 Da

Monoisotopic Mass

710.22107 Da

IUPAC Name

(1R,3R)-1,3-dimethyl-9-[(1R,3R,4S)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,5H,10H-naphtho[2,3-c]pyran-5,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC2=C([C@@H](C)O1)C(=O)C1=C(C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C1C1=C3C=C4[C@H](O)[C@@H](C)O[C@H](C)C4=C(O)C3=C(O)C(O)=C1O)C2=O

InChI Identifier

InChI=1S/C36H38O15/c1-10-5-17-21(11(2)48-10)29(41)24-15(6-14(7-18(24)27(17)39)50-36-35(47)33(45)28(40)20(9-37)51-36)23-16-8-19-22(12(3)49-13(4)26(19)38)30(42)25(16)32(44)34(46)31(23)43/h6-8,10-13,20,26,28,33,35-38,40,42-47H,5,9H2,1-4H3/t10-,11-,12-,13-,20-,26-,28-,33+,35-,36-/m1/s1

InChI Key

ZURNEHJLALYXOI-CJBWUQIUSA-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
Pseudoregma bambucicola	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	0.69	ChemAxon
pKa (Strongest Acidic)	7.52	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	253.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	177.09 m³·mol⁻¹	ChemAxon
Polarizability	71.62 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	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione (NP0252647)

MOL for NP0252647 ((1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

3D MOL for NP0252647 ((1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

3D SDF for NP0252647 ((1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

3D-SDF for NP0252647 ((1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

PDB for NP0252647 ((1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

3D PDB for NP0252647 ((1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

SMILES for NP0252647 ((1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

INCHI for NP0252647 ((1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

Structure for NP0252647 ((1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)

3D Structure for NP0252647 ((1r,3r)-1,3-dimethyl-9-[(1r,3r,4s)-4,7,8,9,10-pentahydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-5,10-dione)