NP-MRD: Showing NP-Card for Kuhistanol G (NP0025716)

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Record Information

Version

1.0

Created at

2021-06-19 17:46:07 UTC

Updated at

2021-06-29 23:50:50 UTC

NP-MRD ID

NP0025716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kuhistanol G

Provided By

JEOL Database JEOL Logo

Description

Kuhistanol G 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          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119463D          

 56 57  0  0  0  0            999 V2000
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   -0.8201   -3.0626   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -2.3092   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    0.5523   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.5021   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    1.8783   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    1.6170    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.2142    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    1.4599    4.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    2.8149    3.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    3.1016    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    3.9352    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    1.6550    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.0895    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.5587    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -1.6144    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -2.8199    4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434    1.6320    3.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    3.2813    3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  2  0  0  0  0
 10  9  1  0  0  0  0
 23 19  2  0  0  0  0
  9  7  2  0  0  0  0
  7  6  1  0  0  0  0
 19 18  1  0  0  0  0
  6  5  1  0  0  0  0
 17 16  1  0  0  0  0
  5  4  1  0  0  0  0
 16 15  1  0  0  0  0
  4  2  2  3  0  0  0
 15 26  1  0  0  0  0
  2  1  1  0  0  0  0
 26 25  1  0  0  0  0
  7  8  1  0  0  0  0
 18 17  2  0  0  0  0
 12 13  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  6  0  0  0
 25 17  1  0  0  0  0
  2  3  1  0  0  0  0
 12 11  1  0  0  0  0
 19 20  1  0  0  0  0
 24 23  1  0  0  0  0
 20 22  1  0  0  0  0
 11 10  1  0  0  0  0
 20 21  2  0  0  0  0
 24 56  1  0  0  0  0
 23 55  1  0  0  0  0
 18 53  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 15 50  1  6  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
  9 41  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  4 33  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025716

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-12-22(4,25)20-14-18-13-17(21(23)24)10-11-19(18)26-20/h7,9-11,13,20,25H,5-6,8,12,14H2,1-4H3,(H,23,24)/b16-9+/t20-,22-/m0/s1

> <INCHI_KEY>
FEWBLKHNHHTXBA-KHZDUMCXSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.940752193320414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.977244995666667

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.017205050131427

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.342793146131913

> <JCHEM_PKA_STRONGEST_BASIC>
-3.228674782198306

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
105.63469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
   -5.5626   -1.3212   -4.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -0.7696   -4.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9778    0.4081   -5.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -1.2372   -3.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -2.4087   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146   -1.9864   -1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534   -1.2611   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -2.1062   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.0406   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    0.9281    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    1.1743    1.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    2.1150    2.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0606    2.3755    3.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    3.3857    1.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201    1.6060    1.8325 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0387    0.1914    2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555    0.3861    2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -0.5552    3.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799   -0.1001    3.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7614   -1.0386    3.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840   -0.7276    4.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -2.3277    3.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582    1.2828    3.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    2.2166    3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429    1.7407    2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    2.5385    2.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8080   -1.7616   -5.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797   -0.5190   -4.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -2.0856   -3.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    0.1260   -6.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.7813   -5.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    1.2331   -4.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677   -0.7363   -3.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -3.0254   -2.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -3.0629   -2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -2.8825   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0032   -1.3727   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -1.6407   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8201   -3.0626   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -2.3092   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    0.5523   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.5021   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    1.8783   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    1.6170    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    0.2142    2.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    1.4599    4.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    2.8149    3.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800    3.1016    4.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    3.9352    1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    1.6550    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.0895    3.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.5587    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -1.6144    3.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -2.8199    4.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434    1.6320    3.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822    3.2813    3.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  2  0
 10  9  1  0
 23 19  2  0
  9  7  2  0
  7  6  1  0
 19 18  1  0
  6  5  1  0
 17 16  1  0
  5  4  1  0
 16 15  1  0
  4  2  2  3
 15 26  1  0
  2  1  1  0
 26 25  1  0
  7  8  1  0
 18 17  2  0
 12 13  1  0
 15 12  1  0
 12 14  1  6
 25 17  1  0
  2  3  1  0
 12 11  1  0
 19 20  1  0
 24 23  1  0
 20 22  1  0
 11 10  1  0
 20 21  2  0
 24 56  1  0
 23 55  1  0
 18 53  1  0
 16 51  1  0
 16 52  1  0
 15 50  1  6
 11 44  1  0
 11 45  1  0
 10 42  1  0
 10 43  1  0
  9 41  1  0
  6 36  1  0
  6 37  1  0
  5 34  1  0
  5 35  1  0
  4 33  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 13 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
 22 54  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      -5.563  -1.321  -4.263  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.164  -0.770  -4.284  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.978   0.408  -5.206  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.132  -1.237  -3.555  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.123  -2.409  -2.608  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.115  -1.986  -1.131  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.853  -1.261  -0.687  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.609  -2.106  -0.638  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.908   0.041  -0.340  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.772   0.928   0.094  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.819   1.174   1.607  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.286   2.115   2.133  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.061   2.376   3.631  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.124   3.386   1.476  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.720   1.606   1.833  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.039   0.191   2.346  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.455   0.386   2.730  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.410  -0.555   3.081  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.680  -0.100   3.467  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.761  -1.039   3.855  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.884  -0.728   4.207  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.385  -2.328   3.783  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.958   1.283   3.504  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.978   2.217   3.155  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.743   1.741   2.768  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.690   2.539   2.408  0.00  0.00           O+0
HETATM   27  H   UNK     0      -5.808  -1.762  -5.235  0.00  0.00           H+0
HETATM   28  H   UNK     0      -6.280  -0.519  -4.058  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.717  -2.086  -3.498  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.224   0.126  -6.234  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.948   0.781  -5.202  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.631   1.233  -4.904  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.168  -0.736  -3.644  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.244  -3.025  -2.833  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.983  -3.063  -2.780  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.232  -2.882  -0.508  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.003  -1.373  -0.932  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.202  -1.641  -0.073  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.820  -3.063  -0.147  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.245  -2.309  -1.650  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.869   0.552  -0.396  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.189   0.502  -0.203  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.861   1.878  -0.446  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.797   1.617   1.843  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.776   0.214   2.137  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.130   1.460   4.225  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.930   2.815   3.800  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.780   3.102   4.025  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.886   3.935   1.743  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.901   1.655   0.749  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.453  -0.090   3.225  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.907  -0.559   1.562  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.172  -1.614   3.062  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.186  -2.820   4.062  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.943   1.632   3.809  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.182   3.281   3.184  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   30   31   32                                             
CONECT    4    5    2   33                                                  
CONECT    5    6    4   34   35                                             
CONECT    6    7    5   36   37                                             
CONECT    7    9    6    8                                                  
CONECT    8    7   38   39   40                                             
CONECT    9   10    7   41                                                  
CONECT   10    9   11   42   43                                             
CONECT   11   12   10   44   45                                             
CONECT   12   13   15   14   11                                             
CONECT   13   12   46   47   48                                             
CONECT   14   12   49                                                       
CONECT   15   16   26   12   50                                             
CONECT   16   17   15   51   52                                             
CONECT   17   16   18   25                                                  
CONECT   18   19   17   53                                                  
CONECT   19   23   18   20                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   54                                                       
CONECT   23   19   24   55                                                  
CONECT   24   25   23   56                                                  
CONECT   25   24   26   17                                                  
CONECT   26   15   25                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   18                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

RDKit          3D

56 57  0  0  0  0  0  0  0  0999 V2000
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   -0.9298    2.8149    3.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 24  2  0
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  9 41  1  0
  6 36  1  0
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  5 34  1  0
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  4 33  1  0
  1 27  1  0
  1 28  1  0
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 13 46  1  0
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  3 30  1  0
  3 31  1  0
  3 32  1  0
 22 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₄

Average Mass

358.4780 Da

Monoisotopic Mass

358.21441 Da

IUPAC Name

(2S)-2-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-2,3-dihydro-1-benzofuran-5-carboxylic acid

Traditional Name

(2S)-2-[(2S,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-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])([H])C2=C1[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-12-22(4,25)20-14-18-13-17(21(23)24)10-11-19(18)26-20/h7,9-11,13,20,25H,5-6,8,12,14H2,1-4H3,(H,23,24)/b16-9+/t20-,22-/m0/s1

InChI Key

FEWBLKHNHHTXBA-KHZDUMCXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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	4.52	ALOGPS
logP	4.98	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.63 m³·mol⁻¹	ChemAxon
Polarizability	41.94 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

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 G (NP0025716)

MOL for NP0025716 (Kuhistanol G)

3D MOL for NP0025716 (Kuhistanol G)

3D SDF for NP0025716 (Kuhistanol G)

3D-SDF for NP0025716 (Kuhistanol G)

PDB for NP0025716 (Kuhistanol G)

3D PDB for NP0025716 (Kuhistanol G)

SMILES for NP0025716 (Kuhistanol G)

INCHI for NP0025716 (Kuhistanol G)

Structure for NP0025716 (Kuhistanol G)

3D Structure for NP0025716 (Kuhistanol G)