NP-MRD: Showing NP-Card for (4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid (NP0200394)

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Record Information

Version

1.0

Created at

2022-09-04 19:13:44 UTC

Updated at

2022-09-04 19:13:44 UTC

NP-MRD ID

NP0200394

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221132D          

 51 56  0  0  0  0            999 V2000
    3.4488   -4.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1633   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5875   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -1.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 22 72  1  6
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 27 80  1  0
 32 81  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
 46 88  1  0
 51 89  1  0
M  END


  Mrv1652309042221132D          

 51 56  0  0  0  0            999 V2000
    3.4488   -4.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -1.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -0.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -0.1687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422    0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0573   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    0.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519   -0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958    0.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    0.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    2.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    3.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    2.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614    3.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597   -0.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212   -3.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -3.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778   -2.6437    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  2  0  0  0  0
 12 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  4 50  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200394

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1OC(CC(O)=O)CC2(SC34CC(CC(O)=O)OC(CCC)C3(O)C(=O)C3=C(O)C=CC=C3C4=O)C(=O)C3=CC=CC(O)=C3C(=O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O14S/c1-3-7-23-35(47)31(45)27-19(9-5-11-21(27)37)29(43)33(35,15-17(49-23)13-25(39)40)51-34-16-18(14-26(41)42)50-24(8-4-2)36(34,48)32(46)28-20(30(34)44)10-6-12-22(28)38/h5-6,9-12,17-18,23-24,37-38,47-48H,3-4,7-8,13-16H2,1-2H3,(H,39,40)(H,41,42)

> <INCHI_KEY>
WVDAASDTJLZZAH-UHFFFAOYSA-N

> <FORMULA>
C36H38O14S

> <MOLECULAR_WEIGHT>
726.75

> <EXACT_MASS>
726.198227078

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
73.4843013454907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.047408695

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7138011720042114

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1117601049021677

> <JCHEM_PKA_STRONGEST_BASIC>
-4.456827488799754

> <JCHEM_POLAR_SURFACE_AREA>
242.25999999999996

> <JCHEM_REFRACTIVITY>
177.9399

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

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

> <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       6.438  -8.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.438  -6.475   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.771  -5.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.771  -4.165   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.438  -3.395   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.438  -1.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.830  -0.746   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.770  -1.855   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.202  -3.333   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.274  -1.490   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.771  -1.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.105  -1.855   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       9.105  -0.315   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0       8.479   1.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.574  -0.154   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.042   0.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.137  -1.239   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.605  -1.078   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.979   0.329   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.700  -2.324   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.416   1.414   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.321   2.660   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.694   4.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.163   4.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.537   5.634   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.852   2.499   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.226   3.906   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.758   3.745   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.131   5.152   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.289   3.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.194   4.830   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.568   6.236   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.726   4.669   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.352   3.262   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.447   2.016   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.916   2.177   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.010   0.931   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.637  -0.476   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.439  -1.085   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.685  -0.180   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.773  -1.855   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.106  -1.085   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.440  -1.855   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.440  -3.395   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.106  -4.165   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.106  -5.705   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.773  -3.395   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.439  -4.165   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.439  -5.705   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.105  -3.395   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.105  -4.935   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   39   50                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   26   37                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   14   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36   14   38                                                  
CONECT   38   37                                                            
CONECT   39   12   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   41   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    4   12   51                                             
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
2-(4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl)acetate	Generator
2-(4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl)acetate	Generator
2-(4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl)acetic acid	Generator

Chemical Formula

C₃₆H₃₈O₁₄S

Average Mass

726.7500 Da

Monoisotopic Mass

726.19823 Da

IUPAC Name

2-(4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl)acetic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCC1OC(CC(O)=O)CC2(SC34CC(CC(O)=O)OC(CCC)C3(O)C(=O)C3=C(O)C=CC=C3C4=O)C(=O)C3=CC=CC(O)=C3C(=O)C12O

InChI Identifier

InChI=1S/C36H38O14S/c1-3-7-23-35(47)31(45)27-19(9-5-11-21(27)37)29(43)33(35,15-17(49-23)13-25(39)40)51-34-16-18(14-26(41)42)50-24(8-4-2)36(34,48)32(46)28-20(30(34)44)10-6-12-22(28)38/h5-6,9-12,17-18,23-24,37-38,47-48H,3-4,7-8,13-16H2,1-2H3,(H,39,40)(H,41,42)

InChI Key

WVDAASDTJLZZAH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Naphthoquinone
C-glycosyl compound
Glycosyl compound
Naphthalene
Tetralin
Quinone
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Dicarboxylic acid or derivatives
Pyran
Oxane
Vinylogous acid
Tertiary alcohol
Ketone
Dialkylthioether
Thioether
Sulfenyl compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxacycle
Ether
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organosulfur compound
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	4.05	ChemAxon
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-4.5	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	10	ChemAxon
Refractivity	177.94 m³·mol⁻¹	ChemAxon
Polarizability	73.48 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162858629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid (NP0200394)

MOL for NP0200394 ((4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid)

3D MOL for NP0200394 ((4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid)

3D SDF for NP0200394 ((4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid)

3D-SDF for NP0200394 ((4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid)

PDB for NP0200394 ((4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid)

3D PDB for NP0200394 ((4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid)

SMILES for NP0200394 ((4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid)

INCHI for NP0200394 ((4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid)

Structure for NP0200394 ((4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid)

3D Structure for NP0200394 ((4a-{[3-(carboxymethyl)-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-5,10-dioxo-1-propyl-1h,3h,4h-naphtho[2,3-c]pyran-3-yl)acetic acid)