NP-MRD: Showing NP-Card for Kuhistanol E (NP0025714)

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Record Information

Version

2.0

Created at

2021-06-19 17:46:02 UTC

Updated at

2021-06-29 23:50:50 UTC

NP-MRD ID

NP0025714

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kuhistanol E

Provided By

JEOL Database JEOL Logo

Description

Kuhistanol E is found in Ferula kuhistanica. Kuhistanol E was first documented in 2001 (Chen, B., et al.). Based on a literature review very few articles have been published on Kuhistanol E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119463D          

 56 58  0  0  0  0            999 V2000
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   -0.7555   -2.3094    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -2.2306    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -2.6729    2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119463D          

 56 58  0  0  0  0            999 V2000
    2.2200    1.3025   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    1.3863   -3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2660   -3.5642   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -3.0214   -3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    2.7940   -3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    3.4308   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    3.5939   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    4.4042   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.5457   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.2559    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    2.3588    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    1.0700    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    4.8019    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    5.2041    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    4.6193    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    3.5322    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    1.5758    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.8113    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    1.1570   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.3772   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    2.9285   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    3.8270   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    2.0756   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5 13  2  0  0  0  0
 17 16  1  0  0  0  0
 13 12  1  0  0  0  0
 21 22  1  0  0  0  0
 12 11  2  0  0  0  0
 16 15  1  0  0  0  0
 11  7  1  0  0  0  0
 21 18  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 15  2  1  0  0  0  0
 13 14  1  0  0  0  0
 22 23  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  8 10  1  0  0  0  0
 23 24  1  0  0  0  0
  8  9  2  0  0  0  0
  3  4  1  0  0  0  0
 18 19  1  1  0  0  0
 24 17  1  0  0  0  0
 21 26  1  0  0  0  0
 24 26  1  0  0  0  0
  2  1  1  0  0  0  0
 18 20  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  6  0  0  0
 21 49  1  1  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 17 42  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  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
 12 36  1  0  0  0  0
 11 35  1  0  0  0  0
  6 33  1  0  0  0  0
 14 37  1  0  0  0  0
 10 34  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025714

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C(=C(O[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@]2(O[C@@]([H])(C([H])([H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-14(5-7-15-13-16(20(24)25)8-9-17(15)23)6-10-18-21(2,3)19-11-12-22(18,4)26-19/h5,8-9,13,18-19,23H,6-7,10-12H2,1-4H3,(H,24,25)/b14-5+/t18-,19-,22+/m0/s1

> <INCHI_KEY>
FDXWQZPEESTRTQ-DFYXEXQJSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.478

> <EXACT_MASS>
358.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91088064965798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(2E)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-en-1-yl]benzoic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.036306178333334

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.47516189966675

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347914250696039

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192032008825887

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
103.15009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(2E)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-en-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    2.2200    1.3025   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    1.3863   -3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.3291   -3.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -1.1350   -3.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -1.8154   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -1.7365   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -2.3094    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -2.2306    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -2.6729    2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -1.5995    1.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -2.9698   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -3.0526   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -2.4727   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -2.5323   -3.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    2.7857   -3.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    3.4169   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    2.5790   -0.8925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1048    3.0406    0.6089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712    2.1290    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    4.4978    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    2.9659    0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2193    1.5614    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.2823   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    2.5650   -1.2617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9928    2.8578   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    3.5465   -0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.3051   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    1.9820   -2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    1.5861   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    0.5121   -3.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -1.3103   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.5993   -4.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.2097   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.6303    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -3.4178    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -3.5642   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -3.0214   -3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    2.7940   -3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    3.4308   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    3.5939   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    4.4042   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.5457   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.2559    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    2.3588    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    1.0700    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    4.8019    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    5.2041    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    4.6193    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    3.5322    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    1.5758    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.8113    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    1.1570   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.3772   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    2.9285   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    3.8270   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    2.0756   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5 13  2  0
 17 16  1  0
 13 12  1  0
 21 22  1  0
 12 11  2  0
 16 15  1  0
 11  7  1  0
 21 18  1  0
  7  6  2  0
  6  5  1  0
 15  2  1  0
 13 14  1  0
 22 23  1  0
  7  8  1  0
  2  3  2  0
  8 10  1  0
 23 24  1  0
  8  9  2  0
  3  4  1  0
 18 19  1  1
 24 17  1  0
 21 26  1  0
 24 26  1  0
  2  1  1  0
 18 20  1  0
 17 18  1  0
 24 25  1  6
 21 49  1  1
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 17 42  1  1
 16 40  1  0
 16 41  1  0
 15 38  1  0
 15 39  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 12 36  1  0
 11 35  1  0
  6 33  1  0
 14 37  1  0
 10 34  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 25 54  1  0
 25 55  1  0
 25 56  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       2.220   1.303  -2.372  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.864   1.386  -3.020  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.152   0.329  -3.461  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.488  -1.135  -3.366  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.356  -1.815  -2.311  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.032  -1.736  -0.961  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.756  -2.309   0.045  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.382  -2.231   1.478  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.032  -2.673   2.408  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.787  -1.599   1.682  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.941  -2.970  -0.296  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.339  -3.053  -1.632  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.551  -2.473  -2.626  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.949  -2.532  -3.932  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.287   2.786  -3.133  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.105   3.417  -1.783  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.048   2.579  -0.893  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.105   3.041   0.609  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.271   2.129   1.516  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.650   4.498   0.846  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.623   2.966   0.880  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.219   1.561   0.800  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.203   1.282  -0.701  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.564   2.565  -1.262  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.993   2.858  -2.682  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.125   3.547  -0.351  0.00  0.00           O+0
HETATM   27  H   UNK     0       2.662   0.305  -2.417  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.918   1.982  -2.873  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.158   1.586  -1.317  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.819   0.512  -3.921  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.545  -1.310  -3.143  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.332  -1.599  -4.347  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.948  -1.210  -0.702  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.905  -1.630   2.655  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.561  -3.418   0.478  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.266  -3.564  -1.874  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.787  -3.021  -3.986  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.570   2.794  -3.813  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.032   3.431  -3.617  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.829   3.594  -1.238  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.542   4.404  -1.975  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.683   1.546  -0.921  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.799   2.256   1.316  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.447   2.359   2.572  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.498   1.070   1.362  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.857   4.802   1.879  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.171   5.204   0.190  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.426   4.619   0.689  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.959   3.532   1.753  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.259   1.576   1.148  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.687   0.811   1.389  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.234   1.157  -1.055  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.648   0.377  -0.961  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.085   2.929  -2.748  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.616   3.827  -3.023  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.667   2.076  -3.372  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2   15    3    1                                                  
CONECT    3    2    4   30                                                  
CONECT    4    5    3   31   32                                             
CONECT    5    4   13    6                                                  
CONECT    6    7    5   33                                                  
CONECT    7   11    6    8                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   34                                                       
CONECT   11   12    7   35                                                  
CONECT   12   13   11   36                                                  
CONECT   13    5   12   14                                                  
CONECT   14   13   37                                                       
CONECT   15   16    2   38   39                                             
CONECT   16   17   15   40   41                                             
CONECT   17   16   24   18   42                                             
CONECT   18   21   19   20   17                                             
CONECT   19   18   43   44   45                                             
CONECT   20   18   46   47   48                                             
CONECT   21   22   18   26   49                                             
CONECT   22   21   23   50   51                                             
CONECT   23   22   24   52   53                                             
CONECT   24   23   17   26   25                                             
CONECT   25   24   54   55   56                                             
CONECT   26   21   24                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
    2.2200    1.3025   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642    1.3863   -3.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    0.3291   -3.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -1.1350   -3.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -1.8154   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -1.7365   -0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -2.3094    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -2.2306    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316   -2.6729    2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -1.5995    1.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -2.9698   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -3.0526   -1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -2.4727   -2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490   -2.5323   -3.9315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    2.7857   -3.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    3.4169   -1.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479    2.5790   -0.8925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1048    3.0406    0.6089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2712    2.1290    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    4.4978    0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    2.9659    0.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2193    1.5614    0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.2823   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    2.5650   -1.2617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9928    2.8578   -2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248    3.5465   -0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.3051   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    1.9820   -2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    1.5861   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    0.5121   -3.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -1.3103   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -1.5993   -4.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.2097   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050   -1.6303    2.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610   -3.4178    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -3.5642   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -3.0214   -3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    2.7940   -3.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    3.4308   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    3.5939   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    4.4042   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.5457   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    2.2559    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4470    2.3588    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    1.0700    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    4.8019    1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    5.2041    0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263    4.6193    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    3.5322    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    1.5758    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.8113    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    1.1570   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.3772   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    2.9285   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    3.8270   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    2.0756   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5 13  2  0
 17 16  1  0
 13 12  1  0
 21 22  1  0
 12 11  2  0
 16 15  1  0
 11  7  1  0
 21 18  1  0
  7  6  2  0
  6  5  1  0
 15  2  1  0
 13 14  1  0
 22 23  1  0
  7  8  1  0
  2  3  2  0
  8 10  1  0
 23 24  1  0
  8  9  2  0
  3  4  1  0
 18 19  1  1
 24 17  1  0
 21 26  1  0
 24 26  1  0
  2  1  1  0
 18 20  1  0
 17 18  1  0
 24 25  1  6
 21 49  1  1
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 17 42  1  1
 16 40  1  0
 16 41  1  0
 15 38  1  0
 15 39  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 12 36  1  0
 11 35  1  0
  6 33  1  0
 14 37  1  0
 10 34  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₄

Average Mass

358.4780 Da

Monoisotopic Mass

358.21441 Da

IUPAC Name

4-hydroxy-3-[(2E)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-en-1-yl]benzoic acid

Traditional Name

4-hydroxy-3-[(2E)-3-methyl-5-[(1R,2S,4S)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-en-1-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])C(=C(O[H])C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@]2(O[C@@]([H])(C([H])([H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H30O4/c1-14(5-7-15-13-16(20(24)25)8-9-17(15)23)6-10-18-21(2,3)19-11-12-22(18,4)26-19/h5,8-9,13,18-19,23H,6-7,10-12H2,1-4H3,(H,24,25)/b14-5+/t18-,19-,22+/m0/s1

InChI Key

FDXWQZPEESTRTQ-DFYXEXQJSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Ferula kuhistanica	JEOL database	Chen, B., et al, Chem. Pharm. Bull. 49, 707 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Hydroxybenzoic acid
Benzoic acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxolane
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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	4.88	ALOGPS
logP	5.04	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-4.2	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	6	ChemAxon
Refractivity	103.15 m³·mol⁻¹	ChemAxon
Polarizability	38.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

101103880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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 E (NP0025714)

MOL for NP0025714 (Kuhistanol E)

3D MOL for NP0025714 (Kuhistanol E)

3D SDF for NP0025714 (Kuhistanol E)

3D-SDF for NP0025714 (Kuhistanol E)

PDB for NP0025714 (Kuhistanol E)

3D PDB for NP0025714 (Kuhistanol E)

SMILES for NP0025714 (Kuhistanol E)

INCHI for NP0025714 (Kuhistanol E)

Structure for NP0025714 (Kuhistanol E)

3D Structure for NP0025714 (Kuhistanol E)