NP-MRD: Showing NP-Card for rouyolide E (NP0030799)

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Record Information

Version

2.0

Created at

2021-06-19 22:03:44 UTC

Updated at

2021-06-29 23:59:00 UTC

NP-MRD ID

NP0030799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rouyolide E

Provided By

JEOL Database JEOL Logo

Description

Rouyolide E belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. rouyolide E is found in Rouya polygama. rouyolide E was first documented in 2003 (Muckensturm, B., et al.). Based on a literature review very few articles have been published on Rouyolide E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100033D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100033D          

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M  END
> <DATABASE_ID>
NP0030799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\C(=O)O[C@]1([H])[C@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)[C@@](OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])(C([H])([H])[H])[C@]12[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O8/c1-8-13(3)20(26)30-18-17-15(29-22(28)25(17,7)33-21(27)14(4)9-2)12-24(6)16(31-24)10-11-23(5)19(18)32-23/h8-9,15-19H,10-12H2,1-7H3/b13-8-,14-9-/t15-,16-,17+,18+,19+,23+,24+,25-/m1/s1

> <INCHI_KEY>
XYXAYBUVLPKFTC-FUJYRKGDSA-N

> <FORMULA>
C25H34O8

> <MOLECULAR_WEIGHT>
462.539

> <EXACT_MASS>
462.225368055

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.605879423321355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-{[(2Z)-2-methylbut-2-enoyl]oxy}-14-oxo-4,9,13-trioxatetracyclo[10.3.0.0^{3,5}.0^{8,10}]pentadecan-2-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.316567887000001

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9321065502592467

> <JCHEM_POLAR_SURFACE_AREA>
103.96000000000001

> <JCHEM_REFRACTIVITY>
117.96689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-{[(2Z)-2-methylbut-2-enoyl]oxy}-14-oxo-4,9,13-trioxatetracyclo[10.3.0.0^{3,5}.0^{8,10}]pentadecan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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 25 59  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.946  -1.918  -1.105  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.759  -1.161   0.173  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.597  -0.878   0.793  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.520  -0.092   2.067  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.308  -1.389   0.264  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.092  -2.555  -0.022  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.433  -0.355   0.184  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.123  -0.672  -0.300  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.086  -0.281  -1.742  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.962  -0.515  -2.679  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.591   0.870  -2.506  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.784   1.674  -2.070  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.221   1.475  -3.630  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.505   2.158  -3.135  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.258   3.386  -2.307  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.472   3.928  -1.755  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.486   3.531  -0.795  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.852   4.695  -0.089  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.925   2.374   0.079  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.713   1.564   0.557  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.310   1.970   1.869  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.134   0.870   2.653  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.506   0.878   3.693  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.920  -0.294   2.076  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.309  -0.200   2.735  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.256  -1.512   2.432  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.823  -2.689   2.079  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.821  -2.808   1.385  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.000  -3.836   2.546  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.032  -4.987   1.582  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.667  -3.870   3.717  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.672  -2.849   4.811  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.937   0.045   0.582  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.423  -2.881  -0.900  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.013  -2.098  -1.645  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.601  -1.349  -1.772  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.684  -0.797   0.618  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.939  -0.638   2.818  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.046   0.879   1.895  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.512   0.094   2.492  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.063  -1.749  -0.250  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.070  -0.607  -2.069  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.411   1.163  -1.339  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.479   2.635  -1.647  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.424   1.886  -2.934  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.388   2.194  -4.191  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.501   0.689  -4.342  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.079   2.466  -4.018  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.135   1.439  -2.603  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.600   4.089  -2.806  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.486   5.039   0.735  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.693   5.542  -0.764  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.122   4.409   0.321  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.487   2.766   0.936  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.618   1.742  -0.486  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.138   1.820  -0.069  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.254  -0.488   3.792  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.724   0.813   2.686  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.032  -0.870   2.261  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.350  -4.651   0.590  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.961  -5.440   1.493  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.727  -5.771   1.901  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.265  -4.754   3.939  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.577  -2.237   4.753  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.668  -3.357   5.781  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.206  -2.199   4.794  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.917  -0.214   0.160  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1   37                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   38   39   40                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   33   41                                             
CONECT    9    8   11   10   42                                             
CONECT   10    9   11                                                       
CONECT   11   13    9   12   10                                             
CONECT   12   11   43   44   45                                             
CONECT   13   14   11   46   47                                             
CONECT   14   13   15   48   49                                             
CONECT   15   17   14   16   50                                             
CONECT   16   17   15                                                       
CONECT   17   15   16   19   18                                             
CONECT   18   17   51   52   53                                             
CONECT   19   17   20   54   55                                             
CONECT   20   33   56   19   21                                             
CONECT   21   22   20                                                       
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   22   33   25   26                                             
CONECT   25   24   57   58   59                                             
CONECT   26   24   27                                                       
CONECT   27   28   26   29                                                  
CONECT   28   27                                                            
CONECT   29   31   30   27                                                  
CONECT   30   29   60   61   62                                             
CONECT   31   29   32   63                                                  
CONECT   32   31   64   65   66                                             
CONECT   33   20   24   67    8                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
    4.9455   -1.9183   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.1608    0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -0.8780    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.0924    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -1.3888    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7840    1.6741   -2.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    1.4750   -3.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    2.1580   -3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    3.3858   -2.3071 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8517    4.6948   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252    2.3739    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5122    0.0935    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -1.7491   -0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.6074   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0791    2.4664   -4.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    1.4392   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    4.0889   -2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1221    4.4092    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    2.7662    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    1.7424   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2536   -0.4876    3.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6679   -3.3568    5.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -2.1990    4.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -0.2136    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 33  1  0
 29 31  2  0
 17 15  1  0
 17 16  1  0
 20 56  1  6
 14 13  1  0
  8  7  1  0
 14 15  1  0
 27 28  2  0
 13 11  1  0
 29 30  1  0
 24 22  1  0
  7  5  1  0
 22 21  1  0
  5  3  1  0
  3  2  2  0
 33 24  1  0
  2  1  1  0
 17 19  1  0
  3  4  1  0
 22 23  2  0
  5  6  2  0
  9  8  1  0
 24 25  1  0
 24 26  1  6
 33 67  1  6
  8 33  1  0
 17 18  1  1
 26 27  1  0
 31 32  1  0
 15 16  1  0
  9 11  1  0
 20 19  1  0
  9 10  1  0
 27 29  1  0
 11 12  1  1
 11 10  1  0
 20 21  1  0
 14 48  1  0
 14 49  1  0
 13 46  1  0
 13 47  1  0
 15 50  1  6
  9 42  1  6
  8 41  1  6
 19 54  1  0
 19 55  1  0
 31 63  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
  2 37  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 18 51  1  0
 18 52  1  0
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 32 64  1  0
 32 65  1  0
 32 66  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₈

Average Mass

462.5390 Da

Monoisotopic Mass

462.22537 Da

IUPAC Name

(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-{[(2Z)-2-methylbut-2-enoyl]oxy}-14-oxo-4,9,13-trioxatetracyclo[10.3.0.0^{3,5}.0^{8,10}]pentadecan-2-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-{[(2Z)-2-methylbut-2-enoyl]oxy}-14-oxo-4,9,13-trioxatetracyclo[10.3.0.0^{3,5}.0^{8,10}]pentadecan-2-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C(=O)O[C@]1([H])[C@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]2(C([H])([H])[H])C([H])([H])[C@@]2([H])OC(=O)[C@@](OC(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])(C([H])([H])[H])[C@]12[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H34O8/c1-8-13(3)20(26)30-18-17-15(29-22(28)25(17,7)33-21(27)14(4)9-2)12-24(6)16(31-24)10-11-23(5)19(18)32-23/h8-9,15-19H,10-12H2,1-7H3/b13-8-,14-9-/t15-,16-,17+,18+,19+,23+,24+,25-/m1/s1

InChI Key

XYXAYBUVLPKFTC-FUJYRKGDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Daucus rouyi	JEOL database	Muckensturm, B., et al., Phytochemistry 63, 863 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Germacrane sesquiterpenoid
Sesquiterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.89	ALOGPS
logP	4.32	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	103.96 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117.97 m³·mol⁻¹	ChemAxon
Polarizability	47.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

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

101260397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Muckensturm, B., et al. (2003). Muckensturm, B., et al., Phytochemistry 63, 863 (2003). Phytochem..

Showing NP-Card for rouyolide E (NP0030799)

MOL for NP0030799 (rouyolide E)

3D MOL for NP0030799 (rouyolide E)

3D SDF for NP0030799 (rouyolide E)

3D-SDF for NP0030799 (rouyolide E)

PDB for NP0030799 (rouyolide E)

3D PDB for NP0030799 (rouyolide E)

SMILES for NP0030799 (rouyolide E)

INCHI for NP0030799 (rouyolide E)

Structure for NP0030799 (rouyolide E)

3D Structure for NP0030799 (rouyolide E)