NP-MRD: Showing NP-Card for (E)-omega-Acetoxyferulenol (NP0063010)

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Record Information

Version

2.0

Created at

2022-04-28 07:31:34 UTC

Updated at

2022-04-28 07:31:34 UTC

NP-MRD ID

NP0063010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(E)-omega-Acetoxyferulenol

Description

E-omega-Acetoxyferulenol belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (E)-omega-Acetoxyferulenol is found in Ferula communis . Based on a literature review very few articles have been published on E-omega-Acetoxyferulenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209312D          

 31 32  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 18 29  1  0  0  0  0
 14 30  1  0  0  0  0
  7 31  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
    8.3819   -3.1313   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667   -1.7137   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388   -0.7728   -0.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733   -1.5964   -1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -0.4580   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    0.3405   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831    0.9994    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.5307    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    1.2984    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.5439    2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    0.4376    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -0.3865    2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    1.0028    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    0.8236   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.1812   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    2.0748   -1.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    3.3397   -1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.9264   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9451    0.7142   -2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8294   -0.2421   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5187    0.0168   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277    1.2270    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496   -0.9557    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0550   -0.7283    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8676   -1.6854    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9977   -2.9365    1.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2887   -3.1603    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705   -2.1843   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -2.4114   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170   -1.5221   -1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4061   -1.7952   -2.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885   -3.7568   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101   -3.4776    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850   -3.0836   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755   -0.6809   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    0.2291   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3249    1.9271    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    1.4345   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399    0.3528    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    0.0835   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    1.3787    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    2.3283    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782    1.0613    3.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.4636    2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -1.2309    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    0.2067    2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344   -0.8327    2.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    1.6341   -0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    0.3130   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    0.1870    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1054    2.7383   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    2.7639    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    3.6450   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741    4.1659   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    3.3224   -2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    0.0338   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8427    0.3582   -3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    1.6843   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8972    2.0226    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    0.2354    1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4338   -1.5364    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6276   -3.7085    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3702   -4.1123   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 20  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
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 12 45  1  0
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 15 51  1  0
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 17 53  1  0
 17 54  1  0
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 18 56  1  0
 19 57  1  0
 19 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 27 63  1  0
M  END


  Mrv1652304282209312D          

 31 32  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 18 29  1  0  0  0  0
 14 30  1  0  0  0  0
  7 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0063010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O5/c1-18(10-8-12-20(3)17-30-21(4)27)9-7-11-19(2)15-16-23-25(28)22-13-5-6-14-24(22)31-26(23)29/h5-6,9,12-15,28H,7-8,10-11,16-17H2,1-4H3/b18-9+,19-15+,20-12+

> <INCHI_KEY>
DGXYXHBBMGOEMA-OSWOODOJSA-N

> <FORMULA>
C26H32O5

> <MOLECULAR_WEIGHT>
424.537

> <EXACT_MASS>
424.22497413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.397305007305626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E,10E)-12-(4-hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl acetate

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
5.120291619333333

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.613932028318483

> <JCHEM_PKA_STRONGEST_BASIC>
-6.757953027467637

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
125.53099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E)-12-(4-hydroxy-2-oxochromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   31                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18                                                            
CONECT   30   14                                                            
CONECT   31    7                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₅

Average Mass

424.5370 Da

Monoisotopic Mass

424.22497 Da

IUPAC Name

(2E,6E,10E)-12-(4-hydroxy-2-oxo-2H-chromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl acetate

Traditional Name

(2E,6E,10E)-12-(4-hydroxy-2-oxochromen-3-yl)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(O)C2=CC=CC=C2OC1=O

InChI Identifier

InChI=1S/C26H32O5/c1-18(10-8-12-20(3)17-30-21(4)27)9-7-11-19(2)15-16-23-25(28)22-13-5-6-14-24(22)31-26(23)29/h5-6,9,12-15,28H,7-8,10-11,16-17H2,1-4H3/b18-9+,19-15+,20-12+

InChI Key

DGXYXHBBMGOEMA-OSWOODOJSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ferula communis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Farsesane sesquiterpenoid
4-hydroxycoumarin
Fatty alcohol ester
Hydroxycoumarin
Coumarin
Benzopyran
1-benzopyran
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
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	6.02	ALOGPS
logP	5.12	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	5.61	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.53 m³·mol⁻¹	ChemAxon
Polarizability	48.4 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

C00019770

Chemspider ID

23327171

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54729713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (E)-omega-Acetoxyferulenol (NP0063010)

MOL for NP0063010 ((E)-omega-Acetoxyferulenol)

3D MOL for NP0063010 ((E)-omega-Acetoxyferulenol)

3D SDF for NP0063010 ((E)-omega-Acetoxyferulenol)

3D-SDF for NP0063010 ((E)-omega-Acetoxyferulenol)

PDB for NP0063010 ((E)-omega-Acetoxyferulenol)

3D PDB for NP0063010 ((E)-omega-Acetoxyferulenol)

SMILES for NP0063010 ((E)-omega-Acetoxyferulenol)

INCHI for NP0063010 ((E)-omega-Acetoxyferulenol)

Structure for NP0063010 ((E)-omega-Acetoxyferulenol)

3D Structure for NP0063010 ((E)-omega-Acetoxyferulenol)