NP-MRD: Showing NP-Card for 7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one (NP0284906)

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Record Information

Version

2.0

Created at

2022-09-09 12:50:03 UTC

Updated at

2022-09-09 12:50:03 UTC

NP-MRD ID

NP0284906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one

Description

Assafoetidin belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Assafoetidin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Assafoetidin has been detected, but not quantified in, green vegetables and herbs and spices. 7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one is found in Ferula assa-foetida. This could make assafoetidin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061307112D          

 28 30  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145    2.0625    0.0000 C   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
    2.1434    2.0625    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.5864    2.2039    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    1.5126    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366    0.4945   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    0.1370   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469   -1.2375   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054   -1.3794   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526   -1.2189   -2.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -1.6199   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -1.7959    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015   -0.8430    1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -0.5875    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312   -1.3123   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -0.9965   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4786    0.0570    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7960    0.3406   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887    1.4153    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1540    3.0958    2.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    1.8242    1.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    0.8029    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.4851    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -0.2516   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.3049   -1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226   -1.6988    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3609    0.3679    0.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5663   -0.0021   -0.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2714    1.8373    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    2.0051    1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    2.9459    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761    1.5225    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    2.7696    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684    0.8557   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    0.1685   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -2.0217   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -1.3908    0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -0.1488   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637   -1.5248   -3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -1.8211   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1217   -1.6869   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.8180    0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.8178    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -2.1722   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168   -1.5758   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3466   -0.2490   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4204    1.6555    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    1.1116    2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -0.8193   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855   -0.9312   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6895    0.6996   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -1.8523    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687   -1.9554    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -2.4307   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4147   -0.1046    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7024   -0.9767   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560    2.1451    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1665    2.4440   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683    1.4431    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    3.0905    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  1  0
 25 22  1  0
 22 23  1  0
 22 24  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 21  2  0
 21 20  1  0
 20 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 13  1  0
 13 12  2  0
 22  3  1  0
 12 11  1  0
 19 20  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  5 34  1  0
  5 35  1  0
  4 32  1  0
  4 33  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 28 57  1  0
 28 58  1  0
 27 55  1  0
 27 56  1  0
 25 53  1  1
 26 54  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 21 46  1  0
 15 44  1  0
 16 45  1  0
 13 43  1  0
 12 42  1  0
M  END


  Mrv0541 05061307112D          

 28 30  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145    2.0625    0.0000 C   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
    2.1434    2.0625    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  2  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CCC1=C(C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,22,25H,5-6,10-11,14H2,1-4H3/b16-13-

> <INCHI_KEY>
FDKWXRYTMNZMOF-SSZFMOIBSA-N

> <FORMULA>
C24H30O4

> <MOLECULAR_WEIGHT>
382.4926

> <EXACT_MASS>
382.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.16972872840269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2Z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.671676562666667

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.398183663799696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8749900731590711

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
113.15359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2Z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.808   2.987   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.818   1.273   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5   10   16                                                       
CONECT    6   11   17                                                       
CONECT    7    9   18                                                       
CONECT    8   12   18                                                       
CONECT    9    7   19                                                       
CONECT   10    5   20                                                       
CONECT   11    6   22                                                       
CONECT   12    8   23                                                       
CONECT   13   14   16                                                       
CONECT   14   13   27                                                       
CONECT   15   19   21                                                       
CONECT   16    1    5   13                                                  
CONECT   17    2    6   20                                                  
CONECT   18    7    8   21                                                  
CONECT   19    9   15   27                                                  
CONECT   20   10   17   24                                                  
CONECT   21   15   18   28                                                  
CONECT   22   11   24   25                                                  
CONECT   23   12   26   28                                                  
CONECT   24    3    4   20   22                                             
CONECT   25   22                                                            
CONECT   26   23                                                            
CONECT   27   14   19                                                       
CONECT   28   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₄

Average Mass

382.4926 Da

Monoisotopic Mass

382.21441 Da

IUPAC Name

7-{[(2Z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

Traditional Name

7-{[(2Z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one

CAS Registry Number

Not Available

SMILES

C\C(CCC1=C(C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,22,25H,5-6,10-11,14H2,1-4H3/b16-13-

InChI Key

FDKWXRYTMNZMOF-SSZFMOIBSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 assa-foetida	LOTUS Database	35616633

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
Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Secondary alcohol
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	5.31	ALOGPS
logP	4.67	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.4	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.15 m³·mol⁻¹	ChemAxon
Polarizability	43.17 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

HMDB0033543

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011605

KNApSAcK ID

C00019794

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

131751454

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one (NP0284906)

MOL for NP0284906 (7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

3D MOL for NP0284906 (7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

3D SDF for NP0284906 (7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

3D-SDF for NP0284906 (7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

PDB for NP0284906 (7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

3D PDB for NP0284906 (7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

SMILES for NP0284906 (7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

INCHI for NP0284906 (7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

Structure for NP0284906 (7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one)

3D Structure for NP0284906 (7-{[(2z)-5-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one)