NP-MRD: Showing NP-Card for 4'-octanoyloxyosthenol (NP0028641)

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Record Information

Version

2.0

Created at

2021-06-19 20:28:24 UTC

Updated at

2021-06-29 23:55:33 UTC

NP-MRD ID

NP0028641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-octanoyloxyosthenol

Provided By

JEOL Database JEOL Logo

Description

4'-octanoyloxyosthenol is found in Ligusticum involucratum. 4'-octanoyloxyosthenol was first documented in 2005 (PMID: 16252906). Based on a literature review very few articles have been published on 4'-Octanoyloxyosthenol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122283D          

 55 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122283D          

 55 56  0  0  0  0            999 V2000
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    1.1156   -2.5947   -5.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -1.9946   -4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -0.6673   -3.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -3.3475   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -3.5407   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.2431    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -0.4089    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575   -1.5199    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.7539    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.6010    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -1.9132    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -2.1266    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.2681    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    1.9282    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    3.6738   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    4.3551   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 19 20  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  2  0  0  0  0
 14 12  2  0  0  0  0
 16 27  1  0  0  0  0
 12 11  1  0  0  0  0
 21 20  1  0  0  0  0
 12 13  1  0  0  0  0
 21 22  1  0  0  0  0
 11 10  1  0  0  0  0
 27 26  1  0  0  0  0
 10  8  1  0  0  0  0
 26 24  1  0  0  0  0
  8  9  2  0  0  0  0
 24 23  1  0  0  0  0
  8  7  1  0  0  0  0
 23 22  2  0  0  0  0
  7  6  1  0  0  0  0
 21 27  2  0  0  0  0
  6  5  1  0  0  0  0
 24 25  2  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 19 17  1  0  0  0  0
  2  1  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 23 55  1  0  0  0  0
 22 54  1  0  0  0  0
 18 51  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 14 48  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C([H])=C([H])C(=O)O2)C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-3-4-5-6-7-8-20(24)26-15-16(2)9-12-18-19(23)13-10-17-11-14-21(25)27-22(17)18/h9-11,13-14,23H,3-8,12,15H2,1-2H3/b16-9+

> <INCHI_KEY>
JEXLWZGIUVBKFX-CXUHLZMHSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.461

> <EXACT_MASS>
372.193674002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1664875369317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2-methylbut-2-en-1-yl octanoate

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.292094718666667

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.642386177780939

> <JCHEM_PKA_STRONGEST_BASIC>
-6.688708081354366

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
106.33039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-(7-hydroxy-2-oxochromen-8-yl)-2-methylbut-2-en-1-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.2670    1.6288   -2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    1.1189   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.3001   -4.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -0.8040   -4.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -0.9392   -4.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.5870   -4.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.6565   -4.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -2.6300   -3.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -3.8453   -3.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.9634   -1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -2.8089   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -1.9253    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -0.9702    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -2.0199    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -1.2163    2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -0.3353    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.7520    1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.9805    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    0.0588    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    1.3093    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    1.7464    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    3.0339    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    3.4070    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    2.5623    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    2.9325    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    1.3512    1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.9223    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.9820   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    2.6396   -2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    1.6655   -3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    1.7960   -4.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.1429   -2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.9881   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589   -0.3285   -4.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -1.7829   -5.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -0.1329   -5.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.5434   -3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    0.0477   -3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -1.0061   -5.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -2.5947   -5.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -1.9946   -4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -0.6673   -3.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -3.3475   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -3.5407   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.2431    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -0.4089    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575   -1.5199    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.7539    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.6010    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -1.9132    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -2.1266    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.2681    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    1.9282    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    3.6738   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    4.3551   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 19 20  2  0
 15 14  1  0
 17 16  2  0
 14 12  2  0
 16 27  1  0
 12 11  1  0
 21 20  1  0
 12 13  1  0
 21 22  1  0
 11 10  1  0
 27 26  1  0
 10  8  1  0
 26 24  1  0
  8  9  2  0
 24 23  1  0
  8  7  1  0
 23 22  2  0
  7  6  1  0
 21 27  2  0
  6  5  1  0
 24 25  2  0
  5  4  1  0
  4  3  1  0
 17 18  1  0
  3  2  1  0
 19 17  1  0
  2  1  1  0
 19 52  1  0
 20 53  1  0
 23 55  1  0
 22 54  1  0
 18 51  1  0
 15 49  1  0
 15 50  1  0
 14 48  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  4 35  1  0
  4 36  1  0
  3 33  1  0
  3 34  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  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      -3.267   1.629  -2.919  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.990   1.119  -3.570  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.173  -0.300  -4.109  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.977  -0.804  -4.923  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.307  -0.939  -4.102  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.424  -1.587  -4.928  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.749  -1.657  -4.175  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.686  -2.630  -3.026  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.753  -3.845  -3.148  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.509  -1.963  -1.856  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.359  -2.809  -0.713  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.029  -1.925   0.470  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.126  -0.970   0.858  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.830  -2.020   1.082  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.303  -1.216   2.242  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.857  -0.335   1.838  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.184  -0.752   1.994  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.433  -1.980   2.539  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.251   0.059   1.599  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.005   1.309   1.028  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.692   1.746   0.846  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.396   3.034   0.237  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.126   3.407   0.062  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.008   2.562   0.473  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.162   2.933   0.296  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.696   1.351   1.071  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.640   0.922   1.252  0.00  0.00           C+0
HETATM   28  H   UNK     0      -3.570   0.982  -2.090  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.116   2.640  -2.528  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.088   1.666  -3.642  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.708   1.796  -4.384  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.184   1.143  -2.829  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.368  -0.988  -3.278  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.059  -0.329  -4.755  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.240  -1.783  -5.343  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.803  -0.133  -5.773  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.103  -1.543  -3.210  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.638   0.048  -3.760  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.576  -1.006  -5.846  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.116  -2.595  -5.232  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.548  -1.995  -4.845  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.051  -0.667  -3.812  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.296  -3.348  -0.524  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.563  -3.541  -0.895  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.299  -0.243   0.058  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.916  -0.409   1.770  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.058  -1.520   1.030  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.114  -2.754   0.709  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.073  -0.601   2.717  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.005  -1.913   3.031  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.393  -2.127   2.574  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.280  -0.268   1.725  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.844   1.928   0.721  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.215   3.674  -0.073  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.135   4.355  -0.393  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1   31   32                                             
CONECT    3    4    2   33   34                                             
CONECT    4    5    3   35   36                                             
CONECT    5    6    4   37   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    8    6   41   42                                             
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   12   10   43   44                                             
CONECT   12   14   11   13                                                  
CONECT   13   12   45   46   47                                             
CONECT   14   15   12   48                                                  
CONECT   15   16   14   49   50                                             
CONECT   16   15   17   27                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   51                                                       
CONECT   19   20   17   52                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   54                                                  
CONECT   23   24   22   55                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27   24                                                       
CONECT   27   16   26   21                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

RDKit          3D

55 56  0  0  0  0  0  0  0  0999 V2000
   -3.2670    1.6288   -2.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903    1.1189   -3.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726   -0.3001   -4.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -0.8040   -4.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -0.9392   -4.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.5870   -4.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.6565   -4.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -2.6300   -3.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -3.8453   -3.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.9634   -1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593   -2.8089   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -1.9253    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -0.9702    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -2.0199    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -1.2163    2.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567   -0.3353    1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -0.7520    1.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332   -1.9805    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    0.0588    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    1.3093    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    1.7464    0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    3.0339    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    3.4070    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    2.5623    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    2.9325    0.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    1.3512    1.0707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.9223    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.9820   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163    2.6396   -2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881    1.6655   -3.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    1.7960   -4.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.1429   -2.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.9881   -3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589   -0.3285   -4.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -1.7829   -5.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029   -0.1329   -5.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034   -1.5434   -3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    0.0477   -3.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -1.0061   -5.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156   -2.5947   -5.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -1.9946   -4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515   -0.6673   -3.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -3.3475   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -3.5407   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.2431    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -0.4089    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575   -1.5199    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -2.7539    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.6010    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -1.9132    3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3928   -2.1266    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796   -0.2681    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    1.9282    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    3.6738   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347    4.3551   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 19 20  2  0
 15 14  1  0
 17 16  2  0
 14 12  2  0
 16 27  1  0
 12 11  1  0
 21 20  1  0
 12 13  1  0
 21 22  1  0
 11 10  1  0
 27 26  1  0
 10  8  1  0
 26 24  1  0
  8  9  2  0
 24 23  1  0
  8  7  1  0
 23 22  2  0
  7  6  1  0
 21 27  2  0
  6  5  1  0
 24 25  2  0
  5  4  1  0
  4  3  1  0
 17 18  1  0
  3  2  1  0
 19 17  1  0
  2  1  1  0
 19 52  1  0
 20 53  1  0
 23 55  1  0
 22 54  1  0
 18 51  1  0
 15 49  1  0
 15 50  1  0
 14 48  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
  7 41  1  0
  7 42  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  4 35  1  0
  4 36  1  0
  3 33  1  0
  3 34  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₅

Average Mass

372.4610 Da

Monoisotopic Mass

372.19367 Da

IUPAC Name

(2E)-4-(7-hydroxy-2-oxo-2H-chromen-8-yl)-2-methylbut-2-en-1-yl octanoate

Traditional Name

(2E)-4-(7-hydroxy-2-oxochromen-8-yl)-2-methylbut-2-en-1-yl octanoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C2=C(C([H])=C([H])C(=O)O2)C([H])=C1[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H28O5/c1-3-4-5-6-7-8-20(24)26-15-16(2)9-12-18-19(23)13-10-17-11-14-21(25)27-22(17)18/h9-11,13-14,23H,3-8,12,15H2,1-2H3/b16-9+

InChI Key

JEXLWZGIUVBKFX-CXUHLZMHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ligusticum involucratum	JEOL database	Shibano, M., et al, J. Nat. Prod. 68, 1445 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Pyran
Fatty acyl
Benzenoid
Heteroaromatic compound
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	5.55	ALOGPS
logP	5.29	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.33 m³·mol⁻¹	ChemAxon
Polarizability	40.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9814088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11639346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shibano M, Okuno A, Taniguchi M, Baba K, Wang NH: Bisabolane-type sesquiterpenes: liginvolones A-D from ligusticum involucratum. J Nat Prod. 2005 Oct;68(10):1445-9. doi: 10.1021/np050008s. [PubMed:16252906 ]
Shibano, M., et al. (2005). Shibano, M., et al, J. Nat. Prod. 68, 1445 (2005). J. Nat. Prod..

Showing NP-Card for 4'-octanoyloxyosthenol (NP0028641)

MOL for NP0028641 (4'-octanoyloxyosthenol)

3D MOL for NP0028641 (4'-octanoyloxyosthenol)

3D SDF for NP0028641 (4'-octanoyloxyosthenol)

3D-SDF for NP0028641 (4'-octanoyloxyosthenol)

PDB for NP0028641 (4'-octanoyloxyosthenol)

3D PDB for NP0028641 (4'-octanoyloxyosthenol)

SMILES for NP0028641 (4'-octanoyloxyosthenol)

INCHI for NP0028641 (4'-octanoyloxyosthenol)

Structure for NP0028641 (4'-octanoyloxyosthenol)

3D Structure for NP0028641 (4'-octanoyloxyosthenol)