NP-MRD: Showing NP-Card for 1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione (NP0312856)

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Record Information

Version

2.0

Created at

2022-09-11 09:59:11 UTC

Updated at

2022-09-11 09:59:11 UTC

NP-MRD ID

NP0312856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione

Description

XANTHOPAPPIN C belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione is found in Xanthopappus subacaulis. Based on a literature review very few articles have been published on XANTHOPAPPIN C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112211592D          

 32 33  0  0  0  0            999 V2000
   -0.7770    3.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   -2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -4.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -3.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -4.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -6.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -4.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -7.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -8.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -8.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075   -9.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950  -10.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075  -11.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -5.9193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -2.5711    0.0000 S   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
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 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  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 20 31  1  0  0  0  0
 11 32  1  0  0  0  0
  8 32  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   12.4256    3.6233    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0347    3.0550    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    2.4472   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2197    1.8872   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    1.4315   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7958    0.8954   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    0.4322   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -0.1378   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020   -0.0952   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6851   -1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -1.2926   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -2.0085   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -2.4613    1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -2.2449   -0.8188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2559   -1.7724   -2.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -3.7495   -0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -4.1029   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838   -5.5177   -1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -3.2447   -2.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -1.5837   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8948   -1.6185    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -0.9423    1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -0.2732    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874    0.5236    0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888    1.1839    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0623    1.9581    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0780    2.6161    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2789    3.3710    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3917    2.7699    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6719    3.5225    1.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639   -0.6089   -0.8152 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -1.0015    0.4299 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1844    2.8794    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5043    4.4565    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5596    4.0942   -0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3994    3.1333    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1701    2.3684   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    0.4233   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -0.6846   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -1.1573   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -4.2051   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -4.1627    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -5.6184   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -6.0004   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766   -6.0092   -2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -2.1911    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -0.9030    2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3193    4.4136    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3479    1.7241    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5080    2.7658    1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7693    4.2061    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6956    4.0908    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 32  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 31  1  0
 23 24  1  0
 24 25  3  0
 25 26  1  0
 26 27  3  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 32  8  1  0
 31 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  9 38  1  0
 10 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
 30 51  1  0
 30 52  1  0
M  END


  Mrv1652309112211592D          

 32 33  0  0  0  0            999 V2000
   -0.7770    3.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    2.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    1.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -0.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   -2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -4.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -3.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -4.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -4.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -6.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -4.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -5.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -6.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -7.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4825   -8.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -8.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075   -9.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950  -10.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075  -11.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -5.9193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -2.5711    0.0000 S   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
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 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  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 23 31  1  0  0  0  0
 20 31  1  0  0  0  0
 11 32  1  0  0  0  0
  8 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C#CC#CC1=CC=C(S1)C(=O)C(O)(CC(C)=O)C1=CC=C(S1)C#CC#C\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C27H20O3S2/c1-4-6-8-10-12-14-22-16-18-24(31-22)26(29)27(30,20-21(3)28)25-19-17-23(32-25)15-13-11-9-7-5-2/h4-7,16-19,30H,20H2,1-3H3/b6-4+,7-5+

> <INCHI_KEY>
YIPZRWXKZQNUSS-YDFGWWAZSA-N

> <FORMULA>
C27H20O3S2

> <MOLECULAR_WEIGHT>
456.57

> <EXACT_MASS>
456.085386852

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
52.031551597348695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis({5-[(5E)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione

> <JCHEM_LOGP>
6.837945882333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.124202491139304

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.568318803864155

> <JCHEM_PKA_STRONGEST_BASIC>
-4.299349448375817

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
129.27890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,2-bis({5-[(5E)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.450   6.116   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.450   4.576   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.117   3.806   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.117   2.266   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.117   0.726   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.117  -0.814   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.117  -2.354   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.117  -3.894   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.363  -4.799   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.887  -6.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.653  -6.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.559  -7.510   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.090  -7.349   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.932  -8.917   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.475  -8.290   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.306 -10.324   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.226 -10.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.852 -11.891   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.131  -9.239   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.339  -9.543   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.673  -8.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.817  -9.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.191 -11.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.961 -12.544   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.731 -13.878   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.501 -15.211   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.271 -16.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.041 -17.879   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.271 -19.212   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.041 -20.546   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0       2.659 -11.049   0.000  0.00  0.00           S+0
HETATM   32  S   UNK     0       1.129  -4.799   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   23   20                                                       
CONECT   32   11    8                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₀O₃S₂

Average Mass

456.5700 Da

Monoisotopic Mass

456.08539 Da

IUPAC Name

1,2-bis({5-[(5E)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione

Traditional Name

1,2-bis({5-[(5E)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione

CAS Registry Number

Not Available

SMILES

C\C=C\C#CC#CC1=CC=C(S1)C(=O)C(O)(CC(C)=O)C1=CC=C(S1)C#CC#C\C=C\C

InChI Identifier

InChI=1S/C27H20O3S2/c1-4-6-8-10-12-14-22-16-18-24(31-22)26(29)27(30,20-21(3)28)25-19-17-23(32-25)15-13-11-9-7-5-2/h4-7,16-19,30H,20H2,1-3H3/b6-4+,7-5+

InChI Key

YIPZRWXKZQNUSS-YDFGWWAZSA-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
Xanthopappus subacaulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
2,5-disubstituted thiophene
Beta-hydroxy ketone
Acyloin
Heteroaromatic compound
Thiophene
Tertiary alcohol
Alpha-hydroxy ketone
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Alcohol
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	6.84	ChemAxon
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	129.28 m³·mol⁻¹	ChemAxon
Polarizability	52.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00041967

Chemspider ID

17241868

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16083190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione (NP0312856)

MOL for NP0312856 (1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione)

3D MOL for NP0312856 (1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione)

3D SDF for NP0312856 (1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione)

3D-SDF for NP0312856 (1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione)

PDB for NP0312856 (1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione)

3D PDB for NP0312856 (1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione)

SMILES for NP0312856 (1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione)

INCHI for NP0312856 (1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione)

Structure for NP0312856 (1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione)

3D Structure for NP0312856 (1,2-bis({5-[(5e)-hept-5-en-1,3-diyn-1-yl]thiophen-2-yl})-2-hydroxypentane-1,4-dione)