NP-MRD: Showing NP-Card for (1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate (NP0175282)

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Record Information

Version

2.0

Created at

2022-09-03 12:42:08 UTC

Updated at

2022-09-03 12:42:08 UTC

NP-MRD ID

NP0175282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate

Description

(1S,2S,5S,6S,7R,9R,12R)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-12-yl 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). (1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate is found in Tripterygium wilfordii. Based on a literature review very few articles have been published on (1S,2S,5S,6S,7R,9R,12R)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-12-yl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214422D          

 47 52  0  0  1  0            999 V2000
   -1.7407   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0947    0.1310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1405    0.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    0.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    3.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2150    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    1.2803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7462    2.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    3.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4929    5.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    5.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2903   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -1.8045    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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  5 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032214422D          

 47 52  0  0  1  0            999 V2000
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   -0.7485   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -0.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.2588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0947    0.1310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1405    0.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    0.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694    3.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    2.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.4298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2150    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    1.2803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7462    2.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    3.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    2.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    4.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    5.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    5.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    5.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    5.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860    4.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    0.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7663    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    0.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7023    1.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352    0.9622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5151    2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.9383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2903   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -1.8045    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 23 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
 24 29  1  0  0  0  0
 18 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0175282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)O[C@]23[C@H](OC(=O)C4=CC=CN=C4)[C@H]1C[C@@H](OC(=O)C=CC1=CC=CC=C1)[C@]2(CO)[C@H](CC[C@]3(C)O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H39NO9/c1-34(2)27-21-29(44-30(40)17-16-24-11-6-4-7-12-24)36(23-39)28(45-32(41)25-13-8-5-9-14-25)18-19-35(3,43)37(36,47-34)31(27)46-33(42)26-15-10-20-38-22-26/h4-17,20,22,27-29,31,39,43H,18-19,21,23H2,1-3H3/t27-,28+,29-,31-,35+,36+,37+/m1/s1

> <INCHI_KEY>
DHSWGWBPMGBLTM-ARNABRCYSA-N

> <FORMULA>
C37H39NO9

> <MOLECULAR_WEIGHT>
641.717

> <EXACT_MASS>
641.26248184

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8805041789702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7R,9R,12R)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
4.831509318999999

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.89038671886362

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.721294790477106

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398479123895614

> <JCHEM_POLAR_SURFACE_AREA>
141.48

> <JCHEM_REFRACTIVITY>
171.17629999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7R,9R,12R)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.249  -0.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.397  -0.779   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.984  -2.312   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.021  -1.568   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.294  -0.483   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.177   0.245   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.262   1.578   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.591   1.696   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.747   0.539   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.419   3.202   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.943   3.424   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.513   4.855   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.559   6.063   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.876   6.247   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.465   4.411   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.089   0.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.401   2.263   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.200   2.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.393   4.203   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.568   5.682   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.180   5.322   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.337   7.168   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.416   8.767   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.787   9.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.863  11.008   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.234  11.711   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.527  10.875   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.451   9.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.081   8.634   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.054   0.988   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.297   2.169   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.520   1.094   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.625   1.035   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.044   2.191   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.650   2.611   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.092   1.796   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.925   4.241   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.884   5.376   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.347   6.845   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.850   7.179   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.891   6.044   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.428   4.575   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.464  -0.271   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.767  -1.657   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.228  -1.751   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.408  -3.404   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.862  -3.368   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   16                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   30   45                                             
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    6    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   18    5   31   33                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   33   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    5   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,6S,7R,9R,12R)-5-(Benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0,]dodecan-12-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₇H₃₉NO₉

Average Mass

641.7170 Da

Monoisotopic Mass

641.26248 Da

IUPAC Name

(1S,2S,5S,6S,7R,9R,12R)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

Traditional Name

(1S,2S,5S,6S,7R,9R,12R)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-12-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC1(C)O[C@]23[C@H](OC(=O)C4=CC=CN=C4)[C@H]1C[C@@H](OC(=O)C=CC1=CC=CC=C1)[C@]2(CO)[C@H](CC[C@]3(C)O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H39NO9/c1-34(2)27-21-29(44-30(40)17-16-24-11-6-4-7-12-24)36(23-39)28(45-32(41)25-13-8-5-9-14-25)18-19-35(3,43)37(36,47-34)31(27)46-33(42)26-15-10-20-38-22-26/h4-17,20,22,27-29,31,39,43H,18-19,21,23H2,1-3H3/t27-,28+,29-,31-,35+,36+,37+/m1/s1

InChI Key

DHSWGWBPMGBLTM-ARNABRCYSA-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 wilfordii	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 ester
Cinnamic acid or derivatives
Benzoate ester
Tricarboxylic acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Benzoic acid or derivatives
Styrene
Benzoyl
Oxepane
Fatty acid ester
Fatty acyl
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen 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
logP	3.91	ALOGPS
logP	4.83	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.48 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	171.18 m³·mol⁻¹	ChemAxon
Polarizability	66.88 Å³	ChemAxon
Number of Rings	6	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

162926226

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate (NP0175282)

MOL for NP0175282 ((1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate)

3D MOL for NP0175282 ((1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate)

3D SDF for NP0175282 ((1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate)

3D-SDF for NP0175282 ((1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate)

PDB for NP0175282 ((1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate)

3D PDB for NP0175282 ((1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate)

SMILES for NP0175282 ((1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate)

INCHI for NP0175282 ((1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate)

Structure for NP0175282 ((1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate)

3D Structure for NP0175282 ((1s,2s,5s,6s,7r,9r,12r)-5-(benzoyloxy)-2-hydroxy-6-(hydroxymethyl)-2,10,10-trimethyl-7-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate)