NP-MRD: Showing NP-Card for (8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate (NP0216667)

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Record Information

Version

2.0

Created at

2022-09-05 16:43:15 UTC

Updated at

2022-09-05 16:43:15 UTC

NP-MRD ID

NP0216667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate

Description

Kadsurarin 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,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate is found in Kadsura angustifolia. (8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate was first documented in 2005 (PMID: 15698772). Based on a literature review a small amount of articles have been published on kadsurarin (PMID: 25518329) (PMID: 19347905) (PMID: 21351433) (PMID: 16534740).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218432D          

 41 44  0  0  1  0            999 V2000
    4.6944    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    1.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    2.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    3.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    2.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0164    5.2734    0.0000 O   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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  6 13  1  0  0  0  0
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 29 30  1  6  0  0  0
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 31 32  1  1  0  0  0
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  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
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 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052218432D          

 41 44  0  0  1  0            999 V2000
    4.6944    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    1.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3302    3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6104    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    1.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7295    2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    4.6734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0164    5.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    6.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    6.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    6.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    5.0828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0633    5.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    4.8658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9053    5.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    5.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473    4.1495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4408    4.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047    5.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    6.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2954    6.0472    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(OC)=C1OC)C1=C(C=C3OCOC3=C1OC)[C@H](OC(C)=O)[C@H](C)[C@](C)(O)[C@H]2OC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O11/c1-14(2)10-21(32)41-29-18-12-19(34-6)25(35-7)27(36-8)23(18)22-17(11-20-26(28(22)37-9)39-13-38-20)24(40-16(4)31)15(3)30(29,5)33/h10-12,15,24,29,33H,13H2,1-9H3/t15-,24+,29-,30-/m0/s1

> <INCHI_KEY>
LLZIQYJPEKKXRF-CVJGVCILSA-N

> <FORMULA>
C30H36O11

> <MOLECULAR_WEIGHT>
572.607

> <EXACT_MASS>
572.225761979

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.27843634354974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,9S,10S,11R)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate

> <JCHEM_LOGP>
3.717727697

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.587471122617593

> <JCHEM_PKA_STRONGEST_BASIC>
-3.416640130967065

> <JCHEM_POLAR_SURFACE_AREA>
128.21

> <JCHEM_REFRACTIVITY>
146.60580000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8S,9S,10S,11R)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.763   3.751   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.220   3.376   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.673   3.944   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.680   5.484   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.350   6.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.013   5.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.006   3.956   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.987   2.375   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.170   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.336   3.180   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.921   1.582   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.074   0.483   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.527   5.901   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.763   7.238   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.777   7.245   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.553   5.914   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.789   4.577   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.751   4.571   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.261   3.086   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.552   1.444   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.824   3.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.228   4.070   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.061   5.601   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.168   8.724   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.031   9.844   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.086  11.398   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.186  12.265   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.474  12.066   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.505   9.488   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.985  11.087   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.991   9.083   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.423   9.892   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.123  10.702   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.755   7.746   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.423   8.028   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.642   9.177   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.117   8.733   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.289  10.675   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.410  11.731   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.056  13.230   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.885  11.288   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    6   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16                                                       
CONECT   24   14   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31    5   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₁

Average Mass

572.6070 Da

Monoisotopic Mass

572.22576 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(OC)=C1OC)C1=C(C=C3OCOC3=C1OC)[C@H](OC(C)=O)[C@H](C)[C@](C)(O)[C@H]2OC(=O)C=C(C)C

InChI Identifier

InChI=1S/C30H36O11/c1-14(2)10-21(32)41-29-18-12-19(34-6)25(35-7)27(36-8)23(18)22-17(11-20-26(28(22)37-9)39-13-38-20)24(40-16(4)31)15(3)30(29,5)33/h10-12,15,24,29,33H,13H2,1-9H3/t15-,24+,29-,30-/m0/s1

InChI Key

LLZIQYJPEKKXRF-CVJGVCILSA-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 angustifolia	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
Tertiary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

C00030582

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

145709612

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang J, Wang ZM, Liu KC, He QX, Qi YD, Zhang BG, Liu HT, Xiao PG: [Chemical constituents of Kadsura oblongifolia and evaluation of their toxicity]. Yao Xue Xue Bao. 2014 Sep;49(9):1296-303. [PubMed:25518329 ]
Liu HT, Xu LJ, Peng Y, Yang JS, Yang XW, Xiao PG: Complete assignments of 1H and 13C NMR data for new dibenzocyclooctadiene lignans from Kadsura oblongifolia. Magn Reson Chem. 2009 Jul;47(7):609-12. doi: 10.1002/mrc.2430. [PubMed:19347905 ]
Peng ZG, Xu LJ, Ye WC, Xiao PG, Chen HS: [Effective components against HIV-1 replicative enzymes isolated from plants]. Yao Xue Xue Bao. 2010 Feb;45(2):235-40. [PubMed:21351433 ]
Wang W, Liu J, Liu R, Xu Z, Yang M, Wang W, Liu P, Sabia G, Wang X, Guo D: Four new lignans from the stems of Kadsura heteroclita. Planta Med. 2006 Feb;72(3):284-8. doi: 10.1055/s-2005-916213. [PubMed:16534740 ]
Kuo YH, Wu MD, Hung CC, Huang RL, Yang Kuo LM, Shen YC, Ong CW: Syntheses of C(18) dibenzocyclooctadiene lignan derivatives as anti-HBsAg and anti-HBeAg agents. Bioorg Med Chem. 2005 Mar 1;13(5):1555-61. doi: 10.1016/j.bmc.2004.12.020. [PubMed:15698772 ]
LOTUS database [Link]

Showing NP-Card for (8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate (NP0216667)

MOL for NP0216667 ((8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate)

3D MOL for NP0216667 ((8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate)

3D SDF for NP0216667 ((8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate)

3D-SDF for NP0216667 ((8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate)

PDB for NP0216667 ((8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate)

3D PDB for NP0216667 ((8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate)

SMILES for NP0216667 ((8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate)

INCHI for NP0216667 ((8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate)

Structure for NP0216667 ((8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate)

3D Structure for NP0216667 ((8s,9s,10s,11r)-11-(acetyloxy)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2(7),3,5,13,18-hexaen-8-yl 3-methylbut-2-enoate)