NP-MRD: Showing NP-Card for (1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0240569)

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Record Information

Version

2.0

Created at

2022-09-07 00:25:31 UTC

Updated at

2022-09-07 00:25:32 UTC

NP-MRD ID

NP0240569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

5Alpha-Acetoxy-1beta-benzoyl-8alpha-cinnamoyl-4alpha-hydroxydihydroagarofuran belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). (1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Tripterygium doianum. (1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate was first documented in 2002 (PMID: 12165306). Based on a literature review very few articles have been published on 5alpha-Acetoxy-1beta-benzoyl-8alpha-cinnamoyl-4alpha-hydroxydihydroagarofuran.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202252D          

 41 45  0  0  1  0            999 V2000
    0.8228    1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    1.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7712    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5849    1.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    2.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    3.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0010    3.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7165   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
  6 39  1  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


  Mrv1652309072202252D          

 41 45  0  0  1  0            999 V2000
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    3.7615    0.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068    0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560   -1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0032   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.3095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3741   -2.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -2.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -0.6520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9217   -1.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165   -0.6655    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 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  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
  5 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O8/c1-21(34)38-28-24-20-26(40-29(36)23-14-10-7-11-15-23)32(5)25(39-27(35)17-16-22-12-8-6-9-13-22)18-19-31(4,37)33(28,32)41-30(24,2)3/h6-17,24-26,28,37H,18-20H2,1-5H3/b17-16+/t24-,25+,26+,28-,31+,32+,33+/m1/s1

> <INCHI_KEY>
SSKVMQODQQFBMU-DLSGYVAMSA-N

> <FORMULA>
C33H38O8

> <MOLECULAR_WEIGHT>
562.659

> <EXACT_MASS>
562.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.38236643097325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,9R,12R)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_LOGP>
5.2757784643333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.75947482723247

> <JCHEM_PKA_STRONGEST_BASIC>
-3.341405710568517

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
150.88800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,9R,12R)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-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       1.536   3.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.568   1.947   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.069   2.077   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.229   1.063   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.911  -0.474   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.681   0.158   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.439   1.588   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.034   1.662   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.959   3.386   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.053   5.011   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.598   5.667   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.238   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.525   7.524   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.349   8.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.888   8.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.602   7.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.777   6.096   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.812   0.238   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.910   1.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.363   0.374   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.021   0.936   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.683   1.233   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.454   2.681   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.093   0.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.628   0.832   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.702  -0.271   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.195   0.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.269  -0.996   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.851  -2.478   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.358  -2.857   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.284  -1.754   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.248  -0.893   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.606  -2.302   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.055  -2.444   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.432  -4.028   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.463  -3.999   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.041  -1.217   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.721  -2.253   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.320  -1.417   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.002  -2.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.337  -1.242   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    8   19   20   37                                             
CONECT   19   18                                                            
CONECT   20   18   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                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34    5   18   38                                             
CONECT   38   37   39                                                       
CONECT   39   38    6   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
5a-Acetoxy-1b-benzoyl-8a-cinnamoyl-4a-hydroxydihydroagarofuran	Generator
5Α-acetoxy-1β-benzoyl-8α-cinnamoyl-4α-hydroxydihydroagarofuran	Generator

Chemical Formula

C₃₃H₃₈O₈

Average Mass

562.6590 Da

Monoisotopic Mass

562.25667 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H38O8/c1-21(34)38-28-24-20-26(40-29(36)23-14-10-7-11-15-23)32(5)25(39-27(35)17-16-22-12-8-6-9-13-22)18-19-31(4,37)33(28,32)41-30(24,2)3/h6-17,24-26,28,37H,18-20H2,1-5H3/b17-16+/t24-,25+,26+,28-,31+,32+,33+/m1/s1

InChI Key

SSKVMQODQQFBMU-DLSGYVAMSA-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
Tripterygium doianum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Cinnamic acid or derivatives
Cinnamic acid ester
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Styrene
Fatty acid ester
Oxepane
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Dialkyl ether
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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

Not Available

Chemspider ID

73998027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101204937

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka N, Duan H, Takaishi Y, Kawazoe K, Goto S: Terpenoids from Tripterygium doianum (Celastraceae). Phytochemistry. 2002 Sep;61(1):93-8. doi: 10.1016/s0031-9422(02)00219-4. [PubMed:12165306 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0240569)

MOL for NP0240569 ((1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0240569 ((1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0240569 ((1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0240569 ((1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0240569 ((1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0240569 ((1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0240569 ((1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0240569 ((1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0240569 ((1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0240569 ((1s,2s,5s,6s,7s,9r,12r)-12-(acetyloxy)-2-hydroxy-2,6,10,10-tetramethyl-5-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)