NP-MRD: Showing NP-Card for (E)-omega-Oxoferprenin (NP0063219)

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Record Information

Version

2.0

Created at

2022-04-28 07:40:59 UTC

Updated at

2022-04-28 07:40:59 UTC

NP-MRD ID

NP0063219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(E)-omega-Oxoferprenin

Description

(2E,6E)-2,6-dimethyl-9-[(2R)-2-methyl-5-oxo-2H,5H-pyrano[3,2-c]chromen-2-yl]nona-2,6-dienal belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (E)-omega-Oxoferprenin is found in Ferula communis . Based on a literature review very few articles have been published on (2E,6E)-2,6-dimethyl-9-[(2R)-2-methyl-5-oxo-2H,5H-pyrano[3,2-c]chromen-2-yl]nona-2,6-dienal.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282209412D          

 28 30  0  0  1  0            999 V2000
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    2.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    3.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    4.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    4.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    6.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    5.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    6.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    7.3855    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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -7.1826    1.1592    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    1.6872   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8512    3.0843   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931    3.5024   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    0.8453   -0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121   -0.5580   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -1.0474    0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -0.9255    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    0.4333    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -1.9789    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -2.1363    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -1.0131    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -1.5158   -0.2163 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8494   -2.2248   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4420   -2.3847    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363   -2.1306    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544   -0.9555    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -0.0984    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    1.0137    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    1.8876   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856    3.0107   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    3.2432   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466    2.4057    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629    1.2743    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148    0.4376    1.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960   -0.6314    1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8703   -1.4281    2.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821   -0.4058   -0.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7015    0.5261   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569    2.0140    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    0.6498    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6539    3.7796   -0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0791    1.2606   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507   -1.2370   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0943   -0.7981   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350   -2.1135    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -0.5166    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    1.1943    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184    0.6139    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.6348   -0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -2.9434    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3004   -2.6889   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -2.9792    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607   -0.4803    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -0.2771   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814   -3.2695   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -2.1247   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.7045   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -3.3097    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -2.7929    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    1.6576   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400    3.6633   -2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8183    4.1249   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    2.5664    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 13 28  1  0
 28 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 17 26  1  0
 26 27  2  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 15 13  1  0
 19 24  1  0
 19 18  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
  7 36  1  0
  7 37  1  0
  6 34  1  0
  6 35  1  0
  5 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 16 50  1  0
 15 49  1  0
 23 54  1  0
 22 53  1  0
 21 52  1  0
 20 51  1  0
M  END


  Mrv1652304282209412D          

 28 30  0  0  1  0            999 V2000
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    2.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440    3.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    4.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    4.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    6.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    5.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    6.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    7.3855    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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0063219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)C=O)=C/CC[C@@]1(C)OC2=C(C=C1)C(=O)OC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O4/c1-17(8-6-9-18(2)16-25)10-7-14-24(3)15-13-20-22(28-24)19-11-4-5-12-21(19)27-23(20)26/h4-5,9-13,15-16H,6-8,14H2,1-3H3/b17-10+,18-9+/t24-/m1/s1

> <INCHI_KEY>
PIQNDZNEMYTFJC-LMJZEAJWSA-N

> <FORMULA>
C24H26O4

> <MOLECULAR_WEIGHT>
378.468

> <EXACT_MASS>
378.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.191326940534985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-2,6-dimethyl-9-[(2R)-2-methyl-5-oxo-2H,5H-pyrano[3,2-c]chromen-2-yl]nona-2,6-dienal

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
4.4308225

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.102959263169689

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
113.7582

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-2,6-dimethyl-9-[(2R)-2-methyl-5-oxopyrano[3,2-c]chromen-2-yl]nona-2,6-dienal

> <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       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.816   4.459   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.762   5.998   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.068   6.814   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.428   6.091   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.014   8.353   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.320   9.169   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.267  10.708   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.573  11.524   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.932  10.801   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.519  13.063   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.159  13.786   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   15                                                  
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   16   17                                             
CONECT   15   14    7                                                       
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆O₄

Average Mass

378.4680 Da

Monoisotopic Mass

378.18311 Da

IUPAC Name

(2E,6E)-2,6-dimethyl-9-[(2R)-2-methyl-5-oxo-2H,5H-pyrano[3,2-c]chromen-2-yl]nona-2,6-dienal

Traditional Name

(2E,6E)-2,6-dimethyl-9-[(2R)-2-methyl-5-oxopyrano[3,2-c]chromen-2-yl]nona-2,6-dienal

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)C=O)=C/CC[C@@]1(C)OC2=C(C=C1)C(=O)OC1=CC=CC=C21

InChI Identifier

InChI=1S/C24H26O4/c1-17(8-6-9-18(2)16-25)10-7-14-24(3)15-13-20-22(28-24)19-11-4-5-12-21(19)27-23(20)26/h4-5,9-13,15-16H,6-8,14H2,1-3H3/b17-10+,18-9+/t24-/m1/s1

InChI Key

PIQNDZNEMYTFJC-LMJZEAJWSA-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
Angular pyranocoumarin
Pyranocoumarin
Coumarin
Aromatic monoterpenoid
Benzopyran
Monoterpenoid
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Enal
Heteroaromatic compound
Alpha,beta-unsaturated aldehyde
Vinylogous ester
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Aldehyde
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	5.38	ALOGPS
logP	4.43	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.76 m³·mol⁻¹	ChemAxon
Polarizability	42.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

163038932

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (E)-omega-Oxoferprenin (NP0063219)

MOL for NP0063219 ((E)-omega-Oxoferprenin)

3D MOL for NP0063219 ((E)-omega-Oxoferprenin)

3D SDF for NP0063219 ((E)-omega-Oxoferprenin)

3D-SDF for NP0063219 ((E)-omega-Oxoferprenin)

PDB for NP0063219 ((E)-omega-Oxoferprenin)

3D PDB for NP0063219 ((E)-omega-Oxoferprenin)

SMILES for NP0063219 ((E)-omega-Oxoferprenin)

INCHI for NP0063219 ((E)-omega-Oxoferprenin)

Structure for NP0063219 ((E)-omega-Oxoferprenin)

3D Structure for NP0063219 ((E)-omega-Oxoferprenin)