NP-MRD: Showing NP-Card for (9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate (NP0247782)

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Record Information

Version

2.0

Created at

2022-09-07 09:45:17 UTC

Updated at

2022-09-07 09:45:17 UTC

NP-MRD ID

NP0247782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate

Description

(9S)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]Hexadeca-1(16),2,4,6,12,14-hexaen-8-yl benzoate 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. Based on a literature review very few articles have been published on (9S)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]Hexadeca-1(16),2,4,6,12,14-hexaen-8-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211452D          

 44 47  0  0  1  0            999 V2000
    4.6493    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907    1.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6219    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4188    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663    0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072211452D          

 44 47  0  0  1  0            999 V2000
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   -1.0104    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    1.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6647    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035   -0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    0.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    3.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    4.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    5.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    4.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    5.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    3.8271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0754    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367    4.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    4.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    3.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    4.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    4.5942    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  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  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0247782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(OC)=C1OC)C1=C(C=C(OC)C(OC)=C1OC)C(OC(=O)C1=CC=CC=C1)[C@@](C)(O)C(C)C2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O11/c1-17-26(43-18(2)34)20-15-22(37-4)27(39-6)29(41-8)24(20)25-21(16-23(38-5)28(40-7)30(25)42-9)31(33(17,3)36)44-32(35)19-13-11-10-12-14-19/h10-17,26,31,36H,1-9H3/t17?,26?,31?,33-/m0/s1

> <INCHI_KEY>
KXPCWLUANLWUAO-MJZZQZEYSA-N

> <FORMULA>
C33H38O11

> <MOLECULAR_WEIGHT>
610.656

> <EXACT_MASS>
610.241412044

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
62.42732683377384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate

> <JCHEM_LOGP>
4.213703529666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.587620761245564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.41657467903119

> <JCHEM_POLAR_SURFACE_AREA>
128.21

> <JCHEM_REFRACTIVITY>
159.8326

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.679   3.275   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.263   2.517   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.604   2.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.205   4.116   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.718   4.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.629   3.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.028   1.939   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.519   0.263   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.178  -1.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.515   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.537   0.189   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.977  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.089   3.426   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   4.515   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.488   4.116   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.886   2.629   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.545   2.486   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.974   3.222   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.797   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.746   0.147   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.180  -0.595   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.690   1.939   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.264   0.493   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.359  -1.308   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   6.055   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.466   6.867   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.964   8.370   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.941   9.521   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.473   8.681   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.496   7.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.004   7.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.489   9.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.466  10.454   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.958  10.143   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.089   7.144   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.141   8.568   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.189   8.823   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.629   7.144   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.454   8.537   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.718   6.055   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.143   6.921   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.816   8.420   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.916   9.669   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.349   8.576   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
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   22                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   13   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   14   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   25   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    5   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
(9S)-11-(Acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0,]hexadeca-1(16),2,4,6,12,14-hexaen-8-yl benzoic acid	Generator

Chemical Formula

C₃₃H₃₈O₁₁

Average Mass

610.6560 Da

Monoisotopic Mass

610.24141 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(OC)=C1OC)C1=C(C=C(OC)C(OC)=C1OC)C(OC(=O)C1=CC=CC=C1)[C@@](C)(O)C(C)C2OC(C)=O

InChI Identifier

InChI=1S/C33H38O11/c1-17-26(43-18(2)34)20-15-22(37-4)27(39-6)29(41-8)24(20)25-21(16-23(38-5)28(40-7)30(25)42-9)31(33(17,3)36)44-32(35)19-13-11-10-12-14-19/h10-17,26,31,36H,1-9H3/t17?,26?,31?,33-/m0/s1

InChI Key

KXPCWLUANLWUAO-MJZZQZEYSA-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

Not Available

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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Anisole
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

138112614

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate (NP0247782)

MOL for NP0247782 ((9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate)

3D MOL for NP0247782 ((9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate)

3D SDF for NP0247782 ((9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate)

3D-SDF for NP0247782 ((9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate)

PDB for NP0247782 ((9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate)

3D PDB for NP0247782 ((9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate)

SMILES for NP0247782 ((9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate)

INCHI for NP0247782 ((9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate)

Structure for NP0247782 ((9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate)

3D Structure for NP0247782 ((9s)-11-(acetyloxy)-9-hydroxy-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0²,⁷]hexadeca-1(12),2(7),3,5,13,15-hexaen-8-yl benzoate)