NP-MRD: Showing NP-Card for [8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate (NP0284351)

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Record Information

Version

2.0

Created at

2022-09-09 12:00:37 UTC

Updated at

2022-09-09 12:00:37 UTC

NP-MRD ID

NP0284351

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate

Description

[8-(Acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-6-yl]methyl pyridine-3-carboxylate 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). [8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate is found in Celastrus angulatus. [8-(Acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-6-yl]methyl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502292D          

 43 47  0  0  0  0            999 V2000
    4.4291    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    1.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    2.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.7238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -0.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -1.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1087    0.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4926    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618    2.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6566    1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0415    2.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0253   -0.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 11 43  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004181502292D          

 43 47  0  0  0  0            999 V2000
    4.4291    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649    1.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4052    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5693    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8456    1.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566    1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    2.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    3.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855    5.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    5.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    4.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    3.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    2.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    3.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    3.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    4.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237    3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    2.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253   -0.4007    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
  3  5  1  0  0  0  0
  5  6  1  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
  6 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 11 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284351

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1CCC(C)C23CC(C(OC(C)=O)C(OC(=O)C4=CC=CC=C4)C12COC(=O)C1=CC=CN=C1)C(C)(C)O3

> <INCHI_IDENTIFIER>
InChI=1S/C33H39NO9/c1-6-26(36)41-25-15-14-20(2)33-17-24(31(4,5)43-33)27(40-21(3)35)28(42-30(38)22-11-8-7-9-12-22)32(25,33)19-39-29(37)23-13-10-16-34-18-23/h7-13,16,18,20,24-25,27-28H,6,14-15,17,19H2,1-5H3

> <INCHI_KEY>
UAIUAKGQBJPIEX-UHFFFAOYSA-N

> <FORMULA>
C33H39NO9

> <MOLECULAR_WEIGHT>
593.673

> <EXACT_MASS>
593.26248184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.60651220021004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.539705033666664

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.242743256854779

> <JCHEM_POLAR_SURFACE_AREA>
127.32000000000002

> <JCHEM_REFRACTIVITY>
153.0104

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       8.268   2.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.729   1.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.908   3.277   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.011   4.351   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.369   3.218   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.651   1.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.490   0.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.793  -0.837   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.254  -0.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.601  -2.326   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.320   0.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.203   1.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.063   1.623   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.375   3.084   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.251   4.350   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.786   4.225   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.662   5.492   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.445   2.833   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.226   3.210   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.926   4.582   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.089   5.874   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.449   5.795   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.790   7.245   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.952   8.538   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.653   9.909   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.191   9.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.028   8.696   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.328   7.324   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.080   1.808   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.359   3.322   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.811   3.837   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.090   5.352   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.919   6.351   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.542   5.867   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.821   7.381   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.273   7.896   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.444   6.897   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       8.165   5.383   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.713   4.868   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.371   0.041   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.843   0.493   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.975  -1.376   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.047  -0.748   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                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   29   43                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19    6   11   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   13   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   11                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
[8-(Acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0,]dodecan-6-yl]methyl pyridine-3-carboxylic acid	Generator
4-Acetoxy-5-(benzoyloxy)-6-(propanoyloxy)-2,2,9-trimethyl-3,4,5,5a,6,7,8,9-octahydro-2H-3,9a-methano-1-benzooxepin-5a-methanol 3-pyridinecarboxylic acid	Generator

Chemical Formula

C₃₃H₃₉NO₉

Average Mass

593.6730 Da

Monoisotopic Mass

593.26248 Da

IUPAC Name

[8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate

Traditional Name

[8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CCC(C)C23CC(C(OC(C)=O)C(OC(=O)C4=CC=CC=C4)C12COC(=O)C1=CC=CN=C1)C(C)(C)O3

InChI Identifier

InChI=1S/C33H39NO9/c1-6-26(36)41-25-15-14-20(2)33-17-24(31(4,5)43-33)27(40-21(3)35)28(42-30(38)22-11-8-7-9-12-22)32(25,33)19-39-29(37)23-13-10-16-34-18-23/h7-13,16,18,20,24-25,27-28H,6,14-15,17,19H2,1-5H3

InChI Key

UAIUAKGQBJPIEX-UHFFFAOYSA-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
Celastrus angulatus	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
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	4.47	ALOGPS
logP	4.54	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	127.32 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	153.01 m³·mol⁻¹	ChemAxon
Polarizability	61.61 Å³	ChemAxon
Number of Rings	5	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

101428701

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate (NP0284351)

MOL for NP0284351 ([8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate)

3D MOL for NP0284351 ([8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate)

3D SDF for NP0284351 ([8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate)

3D-SDF for NP0284351 ([8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate)

PDB for NP0284351 ([8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate)

3D PDB for NP0284351 ([8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate)

SMILES for NP0284351 ([8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate)

INCHI for NP0284351 ([8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate)

Structure for NP0284351 ([8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate)

3D Structure for NP0284351 ([8-(acetyloxy)-7-(benzoyloxy)-2,10,10-trimethyl-5-(propanoyloxy)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate)