NP-MRD: Showing NP-Card for 2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid (NP0144956)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 00:03:10 UTC

Updated at

2022-09-02 00:03:11 UTC

NP-MRD ID

NP0144956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid

Description

2-(4-Methylpent-3-en-1-yl)-6-[3-(5-oxo-2,5-dihydrofuran-3-yl)propylidene]hept-2-enedioic acid belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2-(4-Methylpent-3-en-1-yl)-6-[3-(5-oxo-2,5-dihydrofuran-3-yl)propylidene]hept-2-enedioic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241500092D          

 26 26  0  0  0  0            999 V2000
    3.4256    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    8.1268    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  END

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
    4.5535    2.1432    1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925    1.7874    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249    2.1791    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    1.1474   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    0.7685   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -0.6993   -0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.2833   -0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -0.5026   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.5404   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -1.7682   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -1.3676   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -1.7767   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -1.5800    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -0.9394    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624    0.4250    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470    1.5043    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    2.6778    1.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    3.8438    2.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294    2.3067    1.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851    0.9258    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444   -0.6029   -2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228   -0.2481   -3.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -0.1995   -2.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -2.6899   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -3.3051   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -3.5002   -1.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0590    1.2376    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    2.8068    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0493    2.7248    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.0647    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    1.3308    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    2.3745    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7943    0.9135   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    1.3235   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    1.1454    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -1.1526    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -1.0983   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    0.6143   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    0.0509   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    0.1387   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -2.2973   -1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -2.4303   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7794   -2.3887    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -2.5988    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2409   -1.0382   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -1.6292    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2693   -0.9253    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5423    1.4929    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.8535    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232    0.3608    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    0.7355   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -4.3153   -1.6108 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 11 21  1  0
 21 23  1  0
 21 22  2  0
  7 24  1  0
 24 26  1  0
 24 25  2  0
 20 15  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  0
  6 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 20 49  1  0
 20 50  1  0
 23 51  1  0
 26 52  1  0
M  END


  Mrv1533004241500092D          

 26 26  0  0  0  0            999 V2000
    3.4256    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    8.1268    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(=CCCC(=CCCC1=CC(=O)OC1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-14(2)6-3-8-16(19(22)23)10-5-11-17(20(24)25)9-4-7-15-12-18(21)26-13-15/h6,9-10,12H,3-5,7-8,11,13H2,1-2H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
OOEGASWQMOHZOT-UHFFFAOYSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.422

> <EXACT_MASS>
362.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87234339523059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2,5-dihydrofuran-3-yl)propylidene]hept-2-enedioic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
4.142504883333332

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.001910797234165

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.22890522290953

> <JCHEM_PKA_STRONGEST_BASIC>
-6.822615168768479

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
100.37159999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.395  17.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.395  15.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.061  15.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.061  13.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.727  12.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.727  11.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393  10.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   9.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   8.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   6.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.727   6.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.061  10.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.061   9.010   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.395  11.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.728  15.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    6   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    2                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
2-(4-Methylpent-3-en-1-yl)-6-[3-(5-oxo-2,5-dihydrofuran-3-yl)propylidene]hept-2-enedioate	Generator

Chemical Formula

C₂₀H₂₆O₆

Average Mass

362.4220 Da

Monoisotopic Mass

362.17294 Da

IUPAC Name

2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2,5-dihydrofuran-3-yl)propylidene]hept-2-enedioic acid

Traditional Name

2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2H-furan-3-yl)propylidene]hept-2-enedioic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(=CCCC(=CCCC1=CC(=O)OC1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C20H26O6/c1-14(2)6-3-8-16(19(22)23)10-5-11-17(20(24)25)9-4-7-15-12-18(21)26-13-15/h6,9-10,12H,3-5,7-8,11,13H2,1-2H3,(H,22,23)(H,24,25)

InChI Key

OOEGASWQMOHZOT-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Tricarboxylic acid or derivatives
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	2.84	ALOGPS
logP	4.14	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	100.37 m³·mol⁻¹	ChemAxon
Polarizability	38.87 Å³	ChemAxon
Number of Rings	1	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

73197365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid (NP0144956)

MOL for NP0144956 (2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid)

3D MOL for NP0144956 (2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid)

3D SDF for NP0144956 (2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid)

3D-SDF for NP0144956 (2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid)

PDB for NP0144956 (2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid)

3D PDB for NP0144956 (2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid)

SMILES for NP0144956 (2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid)

INCHI for NP0144956 (2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid)

Structure for NP0144956 (2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid)

3D Structure for NP0144956 (2-(4-methylpent-3-en-1-yl)-6-[3-(5-oxo-2h-furan-3-yl)propylidene]hept-2-enedioic acid)