NP-MRD: Showing NP-Card for 4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one (NP0282486)

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Record Information

Version

2.0

Created at

2022-09-09 09:19:57 UTC

Updated at

2022-09-09 09:19:57 UTC

NP-MRD ID

NP0282486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one

Description

C24H16O3 belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one is found in Artemisia capillaris. Based on a literature review very few articles have been published on C24H16O3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211202D          

 27 29  0  0  0  0            999 V2000
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892   -1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -2.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -3.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -4.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -5.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -6.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -5.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -5.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -5.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -5.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -4.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -4.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 15 26  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -4.9770    4.0424    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    3.5670    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329    4.1345   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3884    2.4899    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.5831    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469    0.5244    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780   -0.7957   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -1.5008   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -0.9288   -0.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -1.6544   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109   -2.9896   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -3.5995   -1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -2.8567   -0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -1.3957    0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884   -0.5773    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -0.8101    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -1.0194    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.2675    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -1.8557    2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -0.8633    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5929   -1.1024    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -0.6847    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971   -0.0393   -1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    0.1914   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -0.2120   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    0.6483    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951    1.8974    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767    5.0074    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    4.1417    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6805    3.2726    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    0.1097   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753   -1.1358   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493   -3.5538   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7851   -4.6368   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -3.3308   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8014   -1.6106    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252   -0.8770    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1047    0.2758   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7027    0.7021   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -0.0198   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    1.8364    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    2.7503    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    2.1430    2.1346 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
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15 26  2  0
 26 27  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 26  6  1  0
 13  8  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 21 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 25 40  1  0
 27 41  1  0
 27 42  1  0
 27 43  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
M  END


  Mrv1652309092211202D          

 27 29  0  0  0  0            999 V2000
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331   -2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177   -2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892   -1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154   -2.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5308   -2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -3.3937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -3.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -4.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984   -5.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -6.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -5.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -5.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -5.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -5.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -4.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -4.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -2.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 15 26  2  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C#CC1=C(OC(C#CC(=O)C2=CC=CC=C2)=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H16O3/c1-17(25)13-14-21-18(2)23(27-24(21)20-11-7-4-8-12-20)16-15-22(26)19-9-5-3-6-10-19/h3-12H,1-2H3

> <INCHI_KEY>
KJINFXZHYHMPGO-UHFFFAOYSA-N

> <FORMULA>
C24H16O3

> <MOLECULAR_WEIGHT>
352.389

> <EXACT_MASS>
352.109944375

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59774131661042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one

> <JCHEM_LOGP>
5.555920872666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.2147366007416

> <JCHEM_PKA_STRONGEST_BASIC>
-2.772049341181159

> <JCHEM_POLAR_SURFACE_AREA>
47.28

> <JCHEM_REFRACTIVITY>
100.65260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.469   0.655   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.136   1.425   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469  -2.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.469  -3.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.715  -4.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.180  -4.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.500  -2.888   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.965  -2.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.109  -3.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.789  -4.949   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.324  -5.425   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.239  -6.335   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.699  -6.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.794  -7.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.889  -8.827   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.984 -10.072   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.610 -11.479   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.452  -9.911   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.547 -11.157   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.985 -10.996   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.611  -9.590   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.706  -8.344   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.826  -8.505   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.223  -4.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.759  -4.394   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    7   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   15    6   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

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Synonyms

Not Available

Chemical Formula

C₂₄H₁₆O₃

Average Mass

352.3890 Da

Monoisotopic Mass

352.10994 Da

IUPAC Name

4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one

Traditional Name

4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one

CAS Registry Number

Not Available

SMILES

CC(=O)C#CC1=C(OC(C#CC(=O)C2=CC=CC=C2)=C1C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H16O3/c1-17(25)13-14-21-18(2)23(27-24(21)20-11-7-4-8-12-20)16-15-22(26)19-9-5-3-6-10-19/h3-12H,1-2H3

InChI Key

KJINFXZHYHMPGO-UHFFFAOYSA-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
Artemisia capillaris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Benzoyl
Aryl ketone
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Alpha,beta-unsaturated ketone
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.56	ChemAxon
pKa (Strongest Acidic)	19.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.65 m³·mol⁻¹	ChemAxon
Polarizability	39.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

C00049125

Chemspider ID

8841031

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10665678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one (NP0282486)

MOL for NP0282486 (4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one)

3D MOL for NP0282486 (4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one)

3D SDF for NP0282486 (4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one)

3D-SDF for NP0282486 (4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one)

PDB for NP0282486 (4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one)

3D PDB for NP0282486 (4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one)

SMILES for NP0282486 (4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one)

INCHI for NP0282486 (4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one)

Structure for NP0282486 (4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one)

3D Structure for NP0282486 (4-[4-methyl-5-(3-oxo-3-phenylprop-1-yn-1-yl)-2-phenylfuran-3-yl]but-3-yn-2-one)