NP-MRD: Showing NP-Card for 1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate (NP0210873)

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Record Information

Version

2.0

Created at

2022-09-05 08:53:14 UTC

Updated at

2022-09-05 08:53:15 UTC

NP-MRD ID

NP0210873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate

Description

1-[4-(3,6-Dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. 1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate is found in Lithospermum erythrorhizon. Based on a literature review very few articles have been published on 1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210532D          

 26 27  0  0  0  0            999 V2000
    0.6914   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -0.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -4.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -3.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -1.9004    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -1.5848    4.9153   -0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    3.7791   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    3.9594   -1.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    2.5256   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    1.4214   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.4135   -0.1802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6306   -0.5961   -0.6188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.8950   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    0.1027    0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -1.5422   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -1.3570    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -2.2248   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.3799    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    0.2832    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692    1.1704    1.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366    0.7684    2.7698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260   -0.3880    2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839   -0.7295    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486   -1.8937    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -1.8818   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -3.0656   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -3.0008   -1.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -4.3165   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488   -4.3504   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -3.1602    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554   -3.2752    1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    5.8654   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    4.9209   -0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541    4.9632    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    3.4402   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    3.6048   -2.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    5.0287   -1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    2.3244   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2976    1.7784   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843    0.8540   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    1.1183    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -2.3395   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0399   -2.3257    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -3.1666   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0338   -1.6674   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357   -0.4426    1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507   -0.5808    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    0.6605    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003    2.1111    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4614   -0.9574    2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074   -0.9680   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -5.1994   -1.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -5.3048   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 14  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  1
 10 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 23 47  1  0
 24 48  1  0
M  END


  Mrv1652309052210532D          

 26 27  0  0  0  0            999 V2000
    0.6914   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -1.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -3.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453   -0.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -4.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -3.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619   -2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -1.9004    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0210873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC(OC(=O)C=C(C)C)C1=COC=C1C1=CC(=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)5-8-20(26-21(24)9-14(3)4)18-12-25-11-17(18)16-10-15(22)6-7-19(16)23/h5-7,9-12,20H,8H2,1-4H3

> <INCHI_KEY>
MXPOXZBLJWFPHU-UHFFFAOYSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.402

> <EXACT_MASS>
354.146723808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82445044860584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate

> <JCHEM_LOGP>
4.835519741333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9436639563658358

> <JCHEM_POLAR_SURFACE_AREA>
73.58

> <JCHEM_REFRACTIVITY>
102.10829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.291  -7.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.043  -6.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.377  -7.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.043  -5.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.377  -4.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.043  -1.969   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.291  -2.739   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.624  -1.969   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.291  -4.279   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.624  -5.049   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.624  -6.589   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.958  -4.279   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.711  -1.969   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.871  -0.438   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.378  -0.118   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.148  -1.451   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.117  -2.596   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.438  -4.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.293  -5.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.613  -6.639   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.469  -7.669   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.078  -7.115   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.222  -6.084   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.902  -4.578   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.047  -3.547   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                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
1-[4-(3,6-Dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₁H₂₂O₅

Average Mass

354.4020 Da

Monoisotopic Mass

354.14672 Da

IUPAC Name

1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate

Traditional Name

1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC(C)=CCC(OC(=O)C=C(C)C)C1=COC=C1C1=CC(=O)C=CC1=O

InChI Identifier

InChI=1S/C21H22O5/c1-13(2)5-8-20(26-21(24)9-14(3)4)18-12-25-11-17(18)16-10-15(22)6-7-19(16)23/h5-7,9-12,20H,8H2,1-4H3

InChI Key

MXPOXZBLJWFPHU-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
Lithospermum erythrorhizon	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

P-benzoquinones

Alternative Parents

Substituents

P-benzoquinone
Fatty acid ester
Fatty acyl
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Furan
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
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	4.84	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.11 m³·mol⁻¹	ChemAxon
Polarizability	37.82 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

10421169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23266087

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate (NP0210873)

MOL for NP0210873 (1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate)

3D MOL for NP0210873 (1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate)

3D SDF for NP0210873 (1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate)

3D-SDF for NP0210873 (1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate)

PDB for NP0210873 (1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate)

3D PDB for NP0210873 (1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate)

SMILES for NP0210873 (1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate)

INCHI for NP0210873 (1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate)

Structure for NP0210873 (1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate)

3D Structure for NP0210873 (1-[4-(3,6-dioxocyclohexa-1,4-dien-1-yl)furan-3-yl]-4-methylpent-3-en-1-yl 3-methylbut-2-enoate)