NP-MRD: Showing NP-Card for (8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate (NP0320635)

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Record Information

Version

2.0

Created at

2022-09-11 22:23:53 UTC

Updated at

2022-09-11 22:23:54 UTC

NP-MRD ID

NP0320635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate

Description

(8S,9S,10R,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate is found in Schisandra propinqua. Based on a literature review very few articles have been published on (8S,9S,10R,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122200232D          

 43 46  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309122200232D          

 43 46  0  0  1  0            999 V2000
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    2.9138    3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    3.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    2.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    2.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    1.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    1.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7121    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    1.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    3.7438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0870    3.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    4.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    5.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645    3.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    5.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    4.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7310    5.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    4.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0027    5.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    1.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    2.5947    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
  8 39  1  0  0  0  0
 39 40  1  1  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 11 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(OC)=C1OC)C1=C(OC)C3=C(OCO3)C=C1[C@@H](OC(=O)C(\C)=C/C)[C@H](C)[C@H](C)[C@@H]2OC(=O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O10/c1-11-16(3)32(34)42-26-18(5)19(6)27(43-33(35)17(4)12-2)21-14-23-29(41-15-40-23)31(39-10)25(21)24-20(26)13-22(36-7)28(37-8)30(24)38-9/h11-14,18-19,26-27H,15H2,1-10H3/b16-11+,17-12-/t18-,19+,26-,27-/m0/s1

> <INCHI_KEY>
HFXDDWNNHDACFM-OSFLKWRDSA-N

> <FORMULA>
C33H40O10

> <MOLECULAR_WEIGHT>
596.673

> <EXACT_MASS>
596.262147488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.48101661205166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,9S,10R,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
6.759471777

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.199202681539261

> <JCHEM_POLAR_SURFACE_AREA>
107.98000000000002

> <JCHEM_REFRACTIVITY>
159.9299

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9S,10R,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.871   8.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.004  10.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.742  11.393   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.875  12.928   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.346  10.741   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.084  11.624   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.208   9.147   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.034   7.966   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.439   6.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.979   6.487   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.755   5.157   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.991   3.820   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.451   3.813   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.381   1.845   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.339   0.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.675   5.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.189   4.738   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.852   5.503   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.522   4.727   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.529   3.187   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.039   2.552   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.572   3.009   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.866   2.423   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.476   0.782   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.506  -0.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.196   3.198   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.448   2.190   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.675   0.394   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.447   6.988   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.162   7.412   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.044   8.796   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.334  10.162   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.583   8.728   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.294   7.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.411  10.027   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.949   9.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.211   8.325   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.365   9.693   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.697   8.731   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.738  10.338   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.026   2.680   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.430   3.313   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.263   4.843   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13    9   17                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   18   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    8   40                                                  
CONECT   40   39                                                            
CONECT   41   12   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   11                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
(8S,9S,10R,11S)-3,4,5,19-Tetramethoxy-9,10-dimethyl-11-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0,.0,]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₃H₄₀O₁₀

Average Mass

596.6730 Da

Monoisotopic Mass

596.26215 Da

IUPAC Name

(8S,9S,10R,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2Z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(OC)=C1OC)C1=C(OC)C3=C(OCO3)C=C1[C@@H](OC(=O)C(\C)=C/C)[C@H](C)[C@H](C)[C@@H]2OC(=O)C(\C)=C\C

InChI Identifier

InChI=1S/C33H40O10/c1-11-16(3)32(34)42-26-18(5)19(6)27(43-33(35)17(4)12-2)21-14-23-29(41-15-40-23)31(39-10)25(21)24-20(26)13-22(36-7)28(37-8)30(24)38-9/h11-14,18-19,26-27H,15H2,1-10H3/b16-11+,17-12-/t18-,19+,26-,27-/m0/s1

InChI Key

HFXDDWNNHDACFM-OSFLKWRDSA-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
Schisandra propinqua	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Benzodioxole
Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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
logP	6.76	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.93 m³·mol⁻¹	ChemAxon
Polarizability	62.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162983993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate (NP0320635)

MOL for NP0320635 ((8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0320635 ((8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0320635 ((8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0320635 ((8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate)

PDB for NP0320635 ((8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0320635 ((8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0320635 ((8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0320635 ((8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate)

Structure for NP0320635 ((8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0320635 ((8s,9s,10r,11s)-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2z)-2-methylbut-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-8-yl (2e)-2-methylbut-2-enoate)