NP-MRD: Showing NP-Card for (1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid (NP0012445)

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Record Information

Version

2.0

Created at

2021-01-05 21:49:26 UTC

Updated at

2021-07-15 17:11:47 UTC

NP-MRD ID

NP0012445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid

Provided By

NPAtlas

Description

CHEMBL3109315 belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. (1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid is found in Penicillium and Penicillium corylophilum. Based on a literature review very few articles have been published on CHEMBL3109315.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117083D          

 48 49  0  0  0  0            999 V2000
    5.4045    2.1602   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.7885   -0.5474 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0500   -0.7121    0.3564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4039   -0.8354   -0.9962 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7280   -2.1627   -1.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    5.4045    2.1602   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242117083D          

 48 49  0  0  0  0            999 V2000
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 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24  9  1  0  0  0  0
 21 11  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  6  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  6  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 12 43  1  0  0  0  0
 14 44  1  0  0  0  0
 18 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  6  0  0  0
 23 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C2C(=C1O[H])[C@@]([H])(O[H])O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O7/c1-9(18)5-3-2-4-6-11-7-10-8-12(19)14(16(21)22)15(20)13(10)17(23)24-11/h8-9,11,17-20,23H,2-7H2,1H3,(H,21,22)/t9-,11+,17+/m1/s1

> <INCHI_KEY>
YULTUTUKMKNZHP-NVTQBHAOSA-N

> <FORMULA>
C17H24O7

> <MOLECULAR_WEIGHT>
340.372

> <EXACT_MASS>
340.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.697733361421626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S)-1,6,8-trihydroxy-3-[(6R)-6-hydroxyheptyl]-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
3.572407869333333

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.427749283742575

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.558367426463004

> <JCHEM_PKA_STRONGEST_BASIC>
-1.624732388732054

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
86.87689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S)-1,6,8-trihydroxy-3-[(6R)-6-hydroxyheptyl]-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    5.4045    2.1602   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.7885   -0.5474 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6992   -0.2377   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    0.6149    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -0.7121    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -0.8354   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -2.1627   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -2.4502   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.4866   -0.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5670   -1.8402    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.8244    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -1.0944    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541   -0.1698    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -0.4585    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    1.0103   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    2.0140   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    3.0786   -0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    1.7621    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    1.2588   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    2.4429   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    0.3589   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.7269   -0.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5454    1.9471    0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.2056    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    2.6062   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    2.8335    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.0193    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.7884   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -0.0734    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    0.6825    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    1.4026    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -1.4939    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.9029    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -0.0123   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.8041   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -3.0045   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -2.1936   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -2.3960    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -3.5192   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312   -1.5404   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -2.8358    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -1.8100    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -2.0386    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131   -1.3228    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7340    2.0058   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    2.7355   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    0.7685   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    2.4198   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24  9  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  6
 10 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  6
 23 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.404   2.160  -0.324  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.779   0.789  -0.547  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.699  -0.238  -0.440  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.719   0.615   0.486  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.050  -0.712   0.356  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.404  -0.835  -0.996  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.728  -2.163  -1.117  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.657  -2.450  -0.132  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.471  -1.487  -0.213  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.567  -1.840   0.812  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.644  -0.824   0.530  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.944  -1.094   0.886  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.954  -0.170   0.614  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.253  -0.459   0.980  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.668   1.010  -0.006  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.699   2.014  -0.313  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.359   3.079  -0.887  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.996   1.762   0.034  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.339   1.259  -0.357  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.055   2.443  -0.981  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.309   0.359  -0.099  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.927   0.727  -0.500  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.545   1.947   0.105  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.042  -0.206   0.013  0.00  0.00           O+0
HETATM   25  H   UNK     0       5.752   2.606  -1.256  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.646   2.833   0.147  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.209   2.019   0.424  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.377   0.788  -1.582  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.304  -0.073   0.338  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.127   0.683   1.519  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.918   1.403   0.391  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.869  -1.494   0.369  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.321  -0.903   1.158  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.751  -0.012  -1.280  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.227  -0.804  -1.787  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.471  -3.005  -1.071  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.329  -2.194  -2.184  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.063  -2.396   0.920  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.303  -3.519  -0.198  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.931  -1.540  -1.210  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.978  -2.836   0.563  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.207  -1.810   1.837  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.153  -2.039   1.379  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.513  -1.323   1.443  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.734   2.006  -0.617  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.150   2.736  -1.293  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.794   0.769  -1.595  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.125   2.420  -0.443  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    4   28                                             
CONECT    3    2   29                                                       
CONECT    4    2    5   30   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6    5    7   34   35                                             
CONECT    7    6    8   36   37                                             
CONECT    8    7    9   38   39                                             
CONECT    9    8   10   24   40                                             
CONECT   10    9   11   41   42                                             
CONECT   11   10   12   21                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   44                                                       
CONECT   15   13   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   45                                                       
CONECT   19   15   20   21                                                  
CONECT   20   19   46                                                       
CONECT   21   19   22   11                                                  
CONECT   22   21   23   24   47                                             
CONECT   23   22   48                                                       
CONECT   24   22    9                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    3                                                            
CONECT   30    4                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
    5.4045    2.1602   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.7885   -0.5474 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6992   -0.2377   -0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    0.6149    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -0.7121    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -0.8354   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -2.1627   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -2.4502   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.4866   -0.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5670   -1.8402    0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -0.8244    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -1.0944    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9541   -0.1698    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -0.4585    0.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    1.0103   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6993    2.0140   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594    3.0786   -0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    1.7621    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3389    1.2588   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    2.4429   -0.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    0.3589   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.7269   -0.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5454    1.9471    0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.2056    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    2.6062   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6464    2.8335    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.0193    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.7884   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -0.0734    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265    0.6825    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    1.4026    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686   -1.4939    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -0.9029    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -0.0123   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.8041   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710   -3.0045   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3286   -2.1936   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -2.3960    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -3.5192   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312   -1.5404   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -2.8358    0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066   -1.8100    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -2.0386    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131   -1.3228    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7340    2.0058   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496    2.7355   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    0.7685   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    2.4198   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24  9  1  0
 21 11  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  6
 10 41  1  0
 10 42  1  0
 12 43  1  0
 14 44  1  0
 18 45  1  0
 20 46  1  0
 22 47  1  6
 23 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3S)-1,6,8-Trihydroxy-3-[(6R)-6-hydroxyheptyl]-3,4-dihydro-1H-2-benzopyran-7-carboxylate	Generator

Chemical Formula

C₁₇H₂₄O₇

Average Mass

340.3720 Da

Monoisotopic Mass

340.15220 Da

IUPAC Name

(1S,3S)-1,6,8-trihydroxy-3-[(6R)-6-hydroxyheptyl]-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

Traditional Name

(1S,3S)-1,6,8-trihydroxy-3-[(6R)-6-hydroxyheptyl]-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](O)CCCCC[C@H]1CC2=CC(O)=C(C(O)=O)C(O)=C2[C@@H](O)O1

InChI Identifier

InChI=1S/C17H24O7/c1-9(18)5-3-2-4-6-11-7-10-8-12(19)14(16(21)22)15(20)13(10)17(23)24-11/h8-9,11,17-20,23H,2-7H2,1H3,(H,21,22)/t9-,11+,17+/m1/s1

InChI Key

YULTUTUKMKNZHP-NVTQBHAOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Penicillium	NPAtlas	24456578
Penicillium corylophilum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acid and derivatives

Alternative Parents

Substituents

Benzopyran
Isochromane
Salicylic acid or derivatives
2-benzopyran
Fatty alcohol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Vinylogous acid
Secondary alcohol
Hemiacetal
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	1.65	ALOGPS
logP	3.57	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.56	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.88 m³·mol⁻¹	ChemAxon
Polarizability	35.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017652

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31129560

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76324840

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid (NP0012445)

MOL for NP0012445 ((1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

3D MOL for NP0012445 ((1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

3D SDF for NP0012445 ((1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

3D-SDF for NP0012445 ((1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

PDB for NP0012445 ((1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

3D PDB for NP0012445 ((1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

SMILES for NP0012445 ((1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

INCHI for NP0012445 ((1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

Structure for NP0012445 ((1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

3D Structure for NP0012445 ((1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid)