NP-MRD: Showing NP-Card for (8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate (NP0271149)

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Record Information

Version

2.0

Created at

2022-09-08 17:20:45 UTC

Updated at

2022-09-08 17:20:45 UTC

NP-MRD ID

NP0271149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate

Description

Ananolignan J 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. Ananolignan J is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate is found in Kadsura coccinea. Based on a literature review very few articles have been published on ananolignan J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219202D          

 40 43  0  0  1  0            999 V2000
    4.5493    7.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    7.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    6.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7956    6.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048    5.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    6.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    4.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    4.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    2.8869    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844    0.2080    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
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  1  2  1  0  0  0  0
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  8 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  1  0  0  0  0
M  END

     RDKit          3D

 78 81  0  0  0  0  0  0  0  0999 V2000
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 10 51  1  0
M  END


  Mrv1652309082219202D          

 40 43  0  0  1  0            999 V2000
    4.5493    7.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    7.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3752    4.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7121    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    1.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    3.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0822    4.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850    4.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    4.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    5.4471    0.0000 O   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
    0.7742    5.2066    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
    1.9538    5.5332    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  1  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  1  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  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  1  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)C2=C(C(OC)=C(OC)C(OC)=C2)C2=C(OC)C3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h11-12,14-16,24-25H,10,13H2,1-9H3/t14?,15-,16+,24+,25+/m0/s1

> <INCHI_KEY>
CTOBKBWNSSDQMA-BTZGXSAMSA-N

> <FORMULA>
C30H38O10

> <MOLECULAR_WEIGHT>
558.624

> <EXACT_MASS>
558.246497424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.832908511422616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.903938918666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.199872831352305

> <JCHEM_POLAR_SURFACE_AREA>
107.98000000000002

> <JCHEM_REFRACTIVITY>
144.37570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.492  14.201   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  13.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.464  11.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.952  11.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.356  10.627   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.050  11.444   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.300   9.063   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       5.389   1.833   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.317   0.388   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      -1.028   2.600   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.594   2.979   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       1.432   0.755   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.421  -0.521   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       4.413   2.130   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.728   0.381   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      -0.154   7.480   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.092   8.758   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.623   8.589   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.473  10.168   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.211   8.325   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.445   9.719   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.697   8.731   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.647  10.329   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.026   2.680   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.430   3.313   0.000  0.00  0.00           C+0
HETATM   40  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   36                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13   38                                                  
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   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    8   37                                                  
CONECT   37   36                                                            
CONECT   38   12   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   11                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₁₀

Average Mass

558.6240 Da

Monoisotopic Mass

558.24650 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@@H]1[C@H](C)[C@H](C)[C@@H](OC(C)=O)C2=C(C(OC)=C(OC)C(OC)=C2)C2=C(OC)C3=C(OCO3)C=C12

InChI Identifier

InChI=1S/C30H38O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h11-12,14-16,24-25H,10,13H2,1-9H3/t14?,15-,16+,24+,25+/m0/s1

InChI Key

CTOBKBWNSSDQMA-BTZGXSAMSA-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
Kadsura coccinea	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
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aromatic ether (CHEBI:67447 )
organic heterotetracyclic compound (CHEBI:67447 )
acetate ester (CHEBI:67447 )
oxacycle (CHEBI:67447 )
lignan (CHEBI:67447 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.9	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	144.38 m³·mol⁻¹	ChemAxon
Polarizability	58.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

26334052

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355456

PDB ID

Not Available

ChEBI ID

67447

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate (NP0271149)

MOL for NP0271149 ((8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate)

3D MOL for NP0271149 ((8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate)

3D SDF for NP0271149 ((8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate)

3D-SDF for NP0271149 ((8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate)

PDB for NP0271149 ((8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate)

3D PDB for NP0271149 ((8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate)

SMILES for NP0271149 ((8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate)

INCHI for NP0271149 ((8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate)

Structure for NP0271149 ((8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate)

3D Structure for NP0271149 ((8r,9s,10r,11r)-8-(acetyloxy)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl 2-methylbutanoate)