NP-MRD: Showing NP-Card for fukanemarin a (NP0295693)

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Record Information

Version

2.0

Created at

2022-09-10 04:49:53 UTC

Updated at

2022-09-10 04:49:53 UTC

NP-MRD ID

NP0295693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fukanemarin a

Description

Fukanemarin A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. fukanemarin a is found in Ferula fukanensis. fukanemarin a was first documented in 2004 (PMID: 15043424). Based on a literature review very few articles have been published on fukanemarin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206492D          

 29 30  0  0  0  0            999 V2000
   -5.0013    3.7125    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
   -3.5724    3.7125    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
   -3.5724    2.0625    0.0000 C   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
   -3.5724    1.2375    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    1.2375    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   -0.4125    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
   -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    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
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
    7.6708   -0.0418   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    0.5304   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    1.8546   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012   -0.1893   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127   -1.5088   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2004   -2.0940   -0.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -2.2526   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -1.5935   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.5148    1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -0.9918   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -0.1973    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084   -0.3450    1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    0.5085    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349    1.6932    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    0.4132    1.6858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2727   -0.0021    3.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209    0.4752    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -0.2942    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -1.3040   -0.4679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861   -0.0782   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.8299   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0265   -0.6041   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8252    0.4117   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0902    0.7065   -2.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3683    1.1801   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224    0.9257   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049    1.6360    0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    1.4630    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    2.1954    2.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997   -0.0445    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.7109   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0568   -0.9859   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6364    2.6569   -1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    2.0191   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9190    1.8367   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7387    0.2629   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -2.0860   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1736   -3.2891   -0.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182   -0.4360    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -2.1511    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -1.7644    2.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -1.1467   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -0.1743    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887    0.9151    0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -1.1740    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    1.3928   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654    1.8959   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953    2.5982    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    1.6683    2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -1.1261    3.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    0.4469    3.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    0.3390    3.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094   -1.9439   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028   -1.6175   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4204   -1.2132   -3.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9510    0.2897   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9672    1.9684   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  8  2  0
  8  9  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 17  1  0
 26 20  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 15 49  1  1
 14 46  1  0
 14 47  1  0
 14 48  1  0
 12 45  1  0
 11 43  1  0
 11 44  1  0
 10 42  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
  7 37  1  0
  7 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
M  END


  Mrv1652309102206492D          

 29 30  0  0  0  0            999 V2000
   -5.0013    3.7125    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
   -3.5724    3.7125    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
   -3.5724    2.0625    0.0000 C   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
   -3.5724    1.2375    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    1.2375    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   -0.4125    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
   -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    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
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 O   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
    2.8579    0.0000    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0295693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(\C(C)=C\C\C=C(/C)CC(=O)C=C(C)C)C1=C(O)C2=CC=C(O)C=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O5/c1-14(2)11-19(26)12-15(3)7-6-8-16(4)17(5)22-23(27)20-10-9-18(25)13-21(20)29-24(22)28/h7-11,13,17,25,27H,6,12H2,1-5H3/b15-7+,16-8+

> <INCHI_KEY>
PTNBQZMCTYXNSQ-BGPOSVGRSA-N

> <FORMULA>
C24H28O5

> <MOLECULAR_WEIGHT>
396.483

> <EXACT_MASS>
396.193674002

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.91198933086798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]-2H-chromen-2-one

> <JCHEM_LOGP>
4.679349896333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.024044521052797

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.716288598199928

> <JCHEM_PKA_STRONGEST_BASIC>
-4.452525618876504

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
117.15139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   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  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   17   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
4,7-Dihydroxy-3-(1,2,6,10-tetramethyl-8-oxoundeca-2(e),5(e),9-trienyl)coumarin	ChEBI

Chemical Formula

C₂₄H₂₈O₅

Average Mass

396.4830 Da

Monoisotopic Mass

396.19367 Da

IUPAC Name

4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]-2H-chromen-2-one

Traditional Name

4,7-dihydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one

CAS Registry Number

Not Available

SMILES

CC(\C(C)=C\C\C=C(/C)CC(=O)C=C(C)C)C1=C(O)C2=CC=C(O)C=C2OC1=O

InChI Identifier

InChI=1S/C24H28O5/c1-14(2)11-19(26)12-15(3)7-6-8-16(4)17(5)22-23(27)20-10-9-18(25)13-21(20)29-24(22)28/h7-11,13,17,25,27H,6,12H2,1-5H3/b15-7+,16-8+

InChI Key

PTNBQZMCTYXNSQ-BGPOSVGRSA-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 fukanensis	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
Sesquiterpenoid
Farsesane sesquiterpenoid
4-hydroxycoumarin
7-hydroxycoumarin
Hydroxycoumarin
Coumarin
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Acryloyl-group
Heteroaromatic compound
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

ketone (CHEBI:65919 )
sesquiterpenoid (CHEBI:65919 )
hydroxycoumarin (CHEBI:65919 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.68	ChemAxon
pKa (Strongest Acidic)	5.72	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.15 m³·mol⁻¹	ChemAxon
Polarizability	42.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00043518

Chemspider ID

10186014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54676254

PDB ID

Not Available

ChEBI ID

65919

Good Scents ID

Not Available

References

General References

Motai T, Daikonya A, Kitanaka S: Sesquiterpene coumarins from Ferula fukanensis and nitric oxide production inhibitory effects. J Nat Prod. 2004 Mar;67(3):432-6. doi: 10.1021/np030408k. [PubMed:15043424 ]
LOTUS database [Link]

Showing NP-Card for fukanemarin a (NP0295693)

MOL for NP0295693 (fukanemarin a)

3D MOL for NP0295693 (fukanemarin a)

3D SDF for NP0295693 (fukanemarin a)

3D-SDF for NP0295693 (fukanemarin a)

PDB for NP0295693 (fukanemarin a)

3D PDB for NP0295693 (fukanemarin a)

SMILES for NP0295693 (fukanemarin a)

INCHI for NP0295693 (fukanemarin a)

Structure for NP0295693 (fukanemarin a)

3D Structure for NP0295693 (fukanemarin a)