NP-MRD: Showing NP-Card for (2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate (NP0176684)

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Record Information

Version

2.0

Created at

2022-09-03 14:23:53 UTC

Updated at

2022-09-03 14:23:53 UTC

NP-MRD ID

NP0176684

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate

Description

CHEMBL506640 belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. (2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate is found in Taxus cuspidata. Based on a literature review very few articles have been published on CHEMBL506640.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216232D          

 48 53  0  0  1  0            999 V2000
    4.8045    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 20 67  1  6
 24 68  1  0
 25 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  6
 33 76  1  0
 33 77  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 48 92  1  0
 48 93  1  0
 48 94  1  0
M  END


  Mrv1652309032216232D          

 48 53  0  0  1  0            999 V2000
    4.8045    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    1.2207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3634    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7667    2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111    2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349    3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    4.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    4.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    0.1410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7270   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    0.9512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6109    1.4262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7929    2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    2.5461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    3.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212    6.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    6.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    6.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    1.3088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8928    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    0.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -0.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -0.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9880   -1.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -1.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -1.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -0.5412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6447    0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4585    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  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  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19  2  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 45 44  1  1  0  0  0
 39 45  1  0  0  0  0
 17 45  1  0  0  0  0
 38 46  1  0  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176684

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(=C)[C@H]3[C@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](CC1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H46O7/c1-25-30(42)24-29-36(46-33(44)21-19-28-16-12-9-13-17-28)35-26(2)31(45-32(43)20-18-27-14-10-8-11-15-27)22-23-41(35,7)38-37(34(25)39(29,3)4)47-40(5,6)48-38/h8-21,29,31,35-38H,2,22-24H2,1,3-7H3/b20-18+,21-19+/t29-,31-,35-,36+,37+,38-,41+/m0/s1

> <INCHI_KEY>
OLEYBYABCQJFDP-NRMBUVJHSA-N

> <FORMULA>
C41H46O7

> <MOLECULAR_WEIGHT>
650.812

> <EXACT_MASS>
650.324353821

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.4709961774696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0^{2,6}.0^{7,12}]octadec-1(17)-en-10-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
8.266641649333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.56446195560642

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0824263203083655

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
185.94750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R,7R,10S,12R,13R,14R)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2E)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0^{2,6}.0^{7,12}]octadec-1(17)-en-10-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       8.968   4.296   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.259   2.783   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.714   2.279   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.878   3.286   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.333   2.782   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.624   1.269   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.498   3.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.207   5.302   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.372   6.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.081   7.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.246   8.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.701   8.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.991   6.813   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.827   5.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.004   0.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.840  -0.241   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.385   0.263   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.824  -1.213   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.094   1.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.740   2.662   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.080   4.164   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.949   5.210   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.478   4.753   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.289   6.712   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.158   7.757   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.498   9.259   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.367  10.304   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.706  11.806   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.177  12.263   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.308  11.218   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.968   9.716   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.125   2.443   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.533   2.727   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.422   1.606   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.920   1.945   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.945   0.118   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.896  -1.009   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.505  -0.309   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.870  -1.199   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.578  -2.711   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.925  -3.457   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.043  -4.719   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.088  -4.466   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.051  -2.406   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.399  -1.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.937   1.040   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.200   0.159   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.456   1.294   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   45                                             
CONECT   18   17                                                            
CONECT   19   17    2   20                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   20   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   39   17                                                  
CONECT   46   38   32   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₆O₇

Average Mass

650.8120 Da

Monoisotopic Mass

650.32435 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CC[C@H](OC(=O)\C=C\C4=CC=CC=C4)C(=C)[C@H]3[C@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H](CC1=O)C2(C)C

InChI Identifier

InChI=1S/C41H46O7/c1-25-30(42)24-29-36(46-33(44)21-19-28-16-12-9-13-17-28)35-26(2)31(45-32(43)20-18-27-14-10-8-11-15-27)22-23-41(35,7)38-37(34(25)39(29,3)4)47-40(5,6)48-38/h8-21,29,31,35-38H,2,22-24H2,1,3-7H3/b20-18+,21-19+/t29-,31-,35-,36+,37+,38-,41+/m0/s1

InChI Key

OLEYBYABCQJFDP-NRMBUVJHSA-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
Taxus cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Styrene
Fatty acid ester
Ketal
Cyclohexenone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Meta-dioxolane
Cyclic ketone
Carboxylic acid ester
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aldehyde
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

23338866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566207

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate (NP0176684)

MOL for NP0176684 ((2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0176684 ((2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0176684 ((2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0176684 ((2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0176684 ((2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0176684 ((2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0176684 ((2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0176684 ((2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0176684 ((2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0176684 ((2r,6r,7r,10s,12r,13r,14r)-4,4,7,17,18,18-hexamethyl-11-methylidene-16-oxo-13-{[(2e)-3-phenylprop-2-enoyl]oxy}-3,5-dioxatetracyclo[12.3.1.0²,⁶.0⁷,¹²]octadec-1(17)-en-10-yl (2e)-3-phenylprop-2-enoate)