NP-MRD: Showing NP-Card for Kuhistanol H (NP0025717)

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Record Information

Version

1.0

Created at

2021-06-19 17:46:09 UTC

Updated at

2021-06-29 23:50:50 UTC

NP-MRD ID

NP0025717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kuhistanol H

Provided By

JEOL Database JEOL Logo

Description

Kuhistanol H is found in Ferula kuhistanica. It was first documented in 2001 (Chen, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119463D          

 58 60  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119463D          

 58 60  0  0  0  0            999 V2000
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    4.5387    4.3005   -3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    3.4175   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    0.4190   -4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -0.0780   -4.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    1.4577   -3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -0.7703   -2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    0.7756   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -2.4227   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -2.1586   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.3189   -3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -1.2759    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    0.9484   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.4766    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    2.5322   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.9407    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    2.9065   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    1.2368    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.3386    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.4423    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    1.6329   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    3.0668    4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    1.6026    5.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.6162    5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -1.6522    2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -0.0428    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -1.2012    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 20 24  1  0  0  0  0
  5  4  1  0  0  0  0
 25 26  1  0  0  0  0
  4  2  2  3  0  0  0
 26 15  1  0  0  0  0
  2  1  1  0  0  0  0
 15 16  1  0  0  0  0
 13 12  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 24 25  2  0  0  0  0
 21 23  1  0  0  0  0
 15 13  1  0  0  0  0
 21 22  2  0  0  0  0
 17 25  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 14  1  1  0  0  0
 18 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 28 10  1  0  0  0  0
  7  9  1  1  0  0  0
 17 18  2  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  2  3  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 24 56  1  0  0  0  0
 26 57  1  6  0  0  0
 15 52  1  6  0  0  0
 10 44  1  6  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  4 35  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 23 55  1  0  0  0  0
 27 58  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
  9 43  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C2O[C@]([H])([C@@]([H])(O[H])C2=C1[H])[C@]1(O[C@@]([H])(C([H])([H])C1([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O6/c1-13(2)6-5-10-21(3,26)17-9-11-22(4,28-17)19-18(23)15-12-14(20(24)25)7-8-16(15)27-19/h6-8,12,17-19,23,26H,5,9-11H2,1-4H3,(H,24,25)/t17-,18-,19+,21+,22-/m0/s1

> <INCHI_KEY>
AHRZORVBGMPHFA-XUJOWKJQSA-N

> <FORMULA>
C22H30O6

> <MOLECULAR_WEIGHT>
390.476

> <EXACT_MASS>
390.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.47286156413657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-hydroxy-2-[(2S,5S)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.1574673403333335

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.078644396816319

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.291376159978242

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2162751807857646

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
105.60269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-hydroxy-2-[(2S,5S)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    5.7992    2.8245   -5.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    2.4831   -4.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    3.6785   -3.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    1.1984   -4.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    0.6733   -3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.0463   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.4977   -1.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5290   -1.6564   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.0515   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    0.5950   -1.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8248    1.7852   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    2.3035    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    1.0162    0.8930 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4344    0.5172    2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    1.2190    0.8824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0298    2.2149    1.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    1.5136    2.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720    2.0415    4.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    1.2112    4.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1805   -0.1228    4.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477   -0.9504    5.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -0.5899    6.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920   -2.1916    5.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -0.6303    3.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    0.2067    2.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.0492    1.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8533   -1.2968    0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.0257   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    3.3606   -4.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991    1.9342   -5.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    3.4612   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    4.2842   -4.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    4.3005   -3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    3.4175   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    0.4190   -4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -0.0780   -4.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    1.4577   -3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -0.7703   -2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    0.7756   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -2.4227   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -2.1586   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.3189   -3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -1.2759    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    0.9484   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.4766    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    2.5322   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.9407    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    2.9065   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    1.2368    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.3386    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.4423    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    1.6329   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    3.0668    4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    1.6026    5.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.6162    5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -1.6522    2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -0.0428    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -1.2012    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
  7  6  1  0
  6  5  1  0
 20 24  1  0
  5  4  1  0
 25 26  1  0
  4  2  2  3
 26 15  1  0
  2  1  1  0
 15 16  1  0
 13 12  1  0
 16 17  1  0
 20 21  1  0
 24 25  2  0
 21 23  1  0
 15 13  1  0
 21 22  2  0
 17 25  1  0
 26 27  1  0
 13 28  1  0
 13 14  1  1
 18 19  1  0
 10 11  1  0
 11 12  1  0
 28 10  1  0
  7  9  1  1
 17 18  2  0
  7  8  1  0
 10  7  1  0
  2  3  1  0
 18 53  1  0
 19 54  1  0
 24 56  1  0
 26 57  1  6
 15 52  1  6
 10 44  1  6
  6 38  1  0
  6 39  1  0
  5 36  1  0
  5 37  1  0
  4 35  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 12 47  1  0
 12 48  1  0
 23 55  1  0
 27 58  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 11 45  1  0
 11 46  1  0
  9 43  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.799   2.825  -5.340  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.568   2.483  -4.540  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.846   3.679  -3.983  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.202   1.198  -4.363  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.002   0.673  -3.623  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.412   0.046  -2.289  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.246  -0.498  -1.437  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.529  -1.656  -2.144  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.835  -1.052  -0.246  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.232   0.595  -1.016  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.825   1.785  -0.276  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.628   2.304   0.485  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.102   1.016   0.893  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.434   0.517   2.244  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.638   1.219   0.882  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.030   2.215   1.870  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.754   1.514   2.797  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.172   2.042   4.002  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.891   1.211   4.867  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.181  -0.123   4.510  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.948  -0.950   5.473  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.340  -0.590   6.567  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.192  -2.192   5.018  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.751  -0.630   3.275  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.036   0.207   2.432  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.514  -0.049   1.067  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.853  -1.297   0.986  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.249   0.026  -0.111  0.00  0.00           O+0
HETATM   29  H   UNK     0       6.521   3.361  -4.715  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.299   1.934  -5.736  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.533   3.461  -6.190  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.437   4.284  -4.798  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.539   4.301  -3.406  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.023   3.418  -3.315  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.824   0.419  -4.806  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.524  -0.078  -4.262  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.257   1.458  -3.472  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.125  -0.770  -2.473  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.981   0.776  -1.696  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.247  -2.423  -2.458  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.826  -2.159  -1.470  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.974  -1.319  -3.025  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.091  -1.276   0.346  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.671   0.948  -1.890  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.607   1.477   0.427  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.252   2.532  -0.950  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.901   2.941   1.332  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.013   2.906  -0.195  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.246   1.237   3.047  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.515   0.339   2.199  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.008  -0.442   2.527  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.909   1.633  -0.099  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.943   3.067   4.271  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.227   1.603   5.826  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.692  -2.616   5.745  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.964  -1.652   2.974  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.345  -0.043   0.353  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.142  -1.201   0.321  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   32   33   34                                             
CONECT    4    5    2   35                                                  
CONECT    5    6    4   36   37                                             
CONECT    6    7    5   38   39                                             
CONECT    7    6    9    8   10                                             
CONECT    8    7   40   41   42                                             
CONECT    9    7   43                                                       
CONECT   10   11   28    7   44                                             
CONECT   11   10   12   45   46                                             
CONECT   12   13   11   47   48                                             
CONECT   13   12   15   28   14                                             
CONECT   14   13   49   50   51                                             
CONECT   15   26   16   13   52                                             
CONECT   16   15   17                                                       
CONECT   17   16   25   18                                                  
CONECT   18   19   17   53                                                  
CONECT   19   20   18   54                                                  
CONECT   20   19   24   21                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   55                                                       
CONECT   24   20   25   56                                                  
CONECT   25   26   24   17                                                  
CONECT   26   25   15   27   57                                             
CONECT   27   26   58                                                       
CONECT   28   13   10                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

RDKit          3D

58 60  0  0  0  0  0  0  0  0999 V2000
    5.7992    2.8245   -5.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    2.4831   -4.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    3.6785   -3.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    1.1984   -4.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    0.6733   -3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.0463   -2.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.4977   -1.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5290   -1.6564   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.0515   -0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    0.5950   -1.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8248    1.7852   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    2.3035    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    1.0162    0.8930 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4344    0.5172    2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384    1.2190    0.8824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0298    2.2149    1.8696 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1720    2.0415    4.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    1.2112    4.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9477   -0.9504    5.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -0.5899    6.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920   -2.1916    5.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -0.6303    3.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0357    0.2067    2.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.0492    1.0673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8533   -1.2968    0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    0.0257   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    3.3606   -4.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991    1.9342   -5.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    3.4612   -6.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368    4.2842   -4.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    4.3005   -3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    3.4175   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    0.4190   -4.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -0.0780   -4.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    1.4577   -3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247   -0.7703   -2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    0.7756   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471   -2.4227   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -2.1586   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.3189   -3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -1.2759    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    0.9484   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.4766    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    2.5322   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.9407    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    2.9065   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2461    1.2368    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.3386    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.4423    2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093    1.6329   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    3.0668    4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271    1.6026    5.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.6162    5.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -1.6522    2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -0.0428    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419   -1.2012    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
  7  6  1  0
  6  5  1  0
 20 24  1  0
  5  4  1  0
 25 26  1  0
  4  2  2  3
 26 15  1  0
  2  1  1  0
 15 16  1  0
 13 12  1  0
 16 17  1  0
 20 21  1  0
 24 25  2  0
 21 23  1  0
 15 13  1  0
 21 22  2  0
 17 25  1  0
 26 27  1  0
 13 28  1  0
 13 14  1  1
 18 19  1  0
 10 11  1  0
 11 12  1  0
 28 10  1  0
  7  9  1  1
 17 18  2  0
  7  8  1  0
 10  7  1  0
  2  3  1  0
 18 53  1  0
 19 54  1  0
 24 56  1  0
 26 57  1  6
 15 52  1  6
 10 44  1  6
  6 38  1  0
  6 39  1  0
  5 36  1  0
  5 37  1  0
  4 35  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 12 47  1  0
 12 48  1  0
 23 55  1  0
 27 58  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 11 45  1  0
 11 46  1  0
  9 43  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₆

Average Mass

390.4760 Da

Monoisotopic Mass

390.20424 Da

IUPAC Name

(2R,3S)-3-hydroxy-2-[(2S,5S)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

Traditional Name

(2R,3S)-3-hydroxy-2-[(2S,5S)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C([H])=C2O[C@]([H])([C@@]([H])(O[H])C2=C1[H])[C@]1(O[C@@]([H])(C([H])([H])C1([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30O6/c1-13(2)6-5-10-21(3,26)17-9-11-22(4,28-17)19-18(23)15-12-14(20(24)25)7-8-16(15)27-19/h6-8,12,17-19,23,26H,5,9-11H2,1-4H3,(H,24,25)/t17-,18-,19+,21+,22-/m0/s1

InChI Key

AHRZORVBGMPHFA-XUJOWKJQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ferula kuhistanica	JEOL database	Chen, B., et al, Chem. Pharm. Bull. 49, 707 (2001)

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	2.87	ALOGPS
logP	3.16	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.6 m³·mol⁻¹	ChemAxon
Polarizability	43.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Chen, B., et al. (2001). Chen, B., et al, Chem. Pharm. Bull. 49, 707 (2001). Chem. Pharm. Bull..

Showing NP-Card for Kuhistanol H (NP0025717)

MOL for NP0025717 (Kuhistanol H)

3D MOL for NP0025717 (Kuhistanol H)

3D SDF for NP0025717 (Kuhistanol H)

3D-SDF for NP0025717 (Kuhistanol H)

PDB for NP0025717 (Kuhistanol H)

3D PDB for NP0025717 (Kuhistanol H)

SMILES for NP0025717 (Kuhistanol H)

INCHI for NP0025717 (Kuhistanol H)

Structure for NP0025717 (Kuhistanol H)

3D Structure for NP0025717 (Kuhistanol H)