NP-MRD: Showing NP-Card for 1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene (NP0085552)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 06:02:33 UTC

Updated at

2022-04-29 06:02:33 UTC

NP-MRD ID

NP0085552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene

Description

4-[4-(3,5-Dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively. 1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene is found in Carthamus tinctorius . 4-[4-(3,5-Dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517242D          

 26 27  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.1424   -3.1938   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7640   -2.0004    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453   -0.8257    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051   -0.8889    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8612    0.2848    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    0.2733    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -0.9229   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.0048   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    0.1655   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6776    0.0933   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    1.3490    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423    1.3817   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4268    2.5908    0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130    2.7135   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    0.1631   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752    0.1594   -0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498   -1.0763   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -2.2385   -0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -3.3401    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -1.1276   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    1.5617    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    1.6401    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5060    2.8564    0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107    3.4639   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7076    0.4486    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9563    0.5601    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -3.9701   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -3.4945    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -3.0771   -1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -1.8452   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0377    1.2183    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986   -1.8907   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -1.9975   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.1379    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    2.2771    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3861    2.1275    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242    2.3561   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0495    3.8088    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -3.6025    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5206   -3.1044    1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -4.1512   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -2.0847   -0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    2.4574    0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308    3.6657   -1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7983    4.3766    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1101    2.7064   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  3 25  1  0
 25 26  2  0
 25 22  1  0
 22 23  1  0
 23 24  1  0
 22 21  2  0
 10 20  1  0
 20 17  2  0
 17 18  1  0
 18 19  1  0
 17 15  1  0
 15 16  2  0
 15 12  1  0
 21  5  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 11 35  1  0
  9 34  1  0
  8 33  1  0
  7 32  1  0
  6 31  1  0
  4 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 24 44  1  0
 24 45  1  0
 24 46  1  0
 21 43  1  0
 20 42  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
M  END


  Mrv1533004191517242D          

 26 27  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=CC=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3

> <INCHI_KEY>
KQTQOJWCKLPTGL-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.280743556436036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
1.1707303206666673

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333204370536502

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
107.056

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   10                                                       
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21    5   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

4-[4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

Traditional Name

4-[4-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)but-2-en-1-ylidene]-2,6-dimethoxycyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=CC=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O

InChI Identifier

InChI=1S/C20H20O6/c1-23-15-9-13(10-16(24-2)19(15)21)7-5-6-8-14-11-17(25-3)20(22)18(12-14)26-4/h5-12H,1-4H3

InChI Key

KQTQOJWCKLPTGL-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Carthamus tinctorius	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

P-quinomethanes

Alternative Parents

Substituents

P-quinomethane
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	2.98	ALOGPS
logP	1.17	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.06 m³·mol⁻¹	ChemAxon
Polarizability	38.28 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131848969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene (NP0085552)

MOL for NP0085552 (1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene)

3D MOL for NP0085552 (1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene)

3D SDF for NP0085552 (1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene)

3D-SDF for NP0085552 (1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene)

PDB for NP0085552 (1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene)

3D PDB for NP0085552 (1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene)

SMILES for NP0085552 (1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene)

INCHI for NP0085552 (1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene)

Structure for NP0085552 (1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene)

3D Structure for NP0085552 (1,4-Bis(3,5-dimethoxy-4-oxo-2,5-cyclohexadienylidene)-2-butene)