NP-MRD: Showing NP-Card for (1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione (NP0199554)

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Record Information

Version

2.0

Created at

2022-09-04 18:13:01 UTC

Updated at

2022-09-04 18:13:01 UTC

NP-MRD ID

NP0199554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Bambusicolaside III 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. (1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione is found in Pseudoregma bambucicola. Based on a literature review very few articles have been published on Bambusicolaside III.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220132D          

 51 57  0  0  1  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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M  END

     RDKit          3D

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 39 78  1  6
 40 79  1  0
 41 80  1  1
 42 81  1  0
 43 82  1  1
 44 83  1  0
 45 84  1  0
 48 85  1  0
 12 59  1  0
 19 60  1  0
 29 70  1  1
 30 71  1  0
 27 66  1  6
 28 67  1  0
 28 68  1  0
 28 69  1  0
 24 62  1  1
 25 63  1  0
 25 64  1  0
 25 65  1  0
 23 61  1  0
M  END


  Mrv1652309042220132D          

 51 57  0  0  1  0            999 V2000
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -5.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  2  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
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   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 C   0  0  0  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   -1.6500    0.0000 C   0  0  2  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   -0.4125    0.0000 C   0  0  2  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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  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
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  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
 11 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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 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  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
  9 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 32 45  2  0  0  0  0
 45 46  1  0  0  0  0
  8 46  1  0  0  0  0
 46 47  2  0  0  0  0
  4 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC2=C([C@@H](C)O1)C(O)=C1C(=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC1=C2O)C1=C(O)C(=O)C(=O)C2=C1C=C1[C@H](O)[C@@H](C)O[C@H](C)C1=C2O

> <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/h6-8,10-13,20,26,28,33,35-43,45,47H,5,9H2,1-4H3/t10-,11-,12-,13-,20-,26-,28-,33+,35-,36-/m1/s1

> <INCHI_KEY>
MAFNZNQIKMOWQS-CJBWUQIUSA-N

> <FORMULA>
C36H38O15

> <MOLECULAR_WEIGHT>
710.685

> <EXACT_MASS>
710.221070524

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
72.16742905626978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.8566218706666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.13313368660616

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.945822531530618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5820720904479977

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999994

> <JCHEM_REFRACTIVITY>
186.8394

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   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       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.533 -10.171   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.336  -6.930   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   46                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31    9   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   32   46                                                       
CONECT   46   45    8   47                                                  
CONECT   47   46    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,4S)-6-[(1R,3R)-5,10-dihydroxy-1,3-dimethyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1H,3H,4H,8H,9H-naphtho[2,3-c]pyran-8,9-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC2=C([C@@H](C)O1)C(O)=C1C(=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC1=C2O)C1=C(O)C(=O)C(=O)C2=C1C=C1[C@H](O)[C@@H](C)O[C@H](C)C1=C2O

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/h6-8,10-13,20,26,28,33,35-43,45,47H,5,9H2,1-4H3/t10-,11-,12-,13-,20-,26-,28-,33+,35-,36-/m1/s1

InChI Key

MAFNZNQIKMOWQS-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

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
Naphthoquinone
Hexose monosaccharide
O-glycosyl compound
1-naphthol
Glycosyl compound
2-benzopyran
Naphthalene
Isochromane
Benzopyran
Aryl ketone
Quinone
Hydroquinone
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Polyol
Ether
Enol
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	1.86	ChemAxon
pKa (Strongest Acidic)	6.95	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	253.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	186.84 m³·mol⁻¹	ChemAxon
Polarizability	72.17 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

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

135474854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione (NP0199554)

MOL for NP0199554 ((1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione)

3D MOL for NP0199554 ((1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione)

3D SDF for NP0199554 ((1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione)

3D-SDF for NP0199554 ((1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione)

PDB for NP0199554 ((1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione)

3D PDB for NP0199554 ((1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione)

SMILES for NP0199554 ((1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione)

INCHI for NP0199554 ((1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione)

Structure for NP0199554 ((1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione)

3D Structure for NP0199554 ((1r,3r,4s)-6-[(1r,3r)-5,10-dihydroxy-1,3-dimethyl-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h-naphtho[2,3-c]pyran-9-yl]-4,7,10-trihydroxy-1,3-dimethyl-1h,3h,4h-naphtho[2,3-c]pyran-8,9-dione)