NP-MRD: Showing NP-Card for [(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate (NP0328560)

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Record Information

Version

1.0

Created at

2022-09-12 12:08:34 UTC

Updated at

2022-09-12 12:08:34 UTC

NP-MRD ID

NP0328560

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate

Description

[(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-10-yl]methyl acetate 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). [(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate is found in Catha edulis. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on [(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-10-yl]methyl acetate (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214082D          

 49 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 24 69  1  0
 24 70  1  0
 27 71  1  0
 27 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  1
 35 77  1  0
 35 78  1  0
 35 79  1  0
 37 80  1  1
 40 81  1  0
 40 82  1  0
 40 83  1  0
 42 84  1  6
 45 85  1  0
 45 86  1  0
 45 87  1  0
 48 88  1  0
 48 89  1  0
 48 90  1  0
 49 91  1  0
M  END


  Mrv1652309122214082D          

 49 51  0  0  1  0            999 V2000
   -3.2839   -2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4779   -2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263   -3.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.4174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5367   -0.0702    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  1  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
    0.3258    0.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    2.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.4298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2150    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1181    1.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    2.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    1.2803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7352    2.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    3.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    4.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    0.5291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8462    1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.8334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714    0.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    0.5545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5600    1.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    2.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4445   -0.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539   -1.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -0.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3104   -1.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -3.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.9383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3598   -1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -1.6058    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 10  1  6  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
  9 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0328560

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]1(C)O[C@@]23[C@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O18/c1-13(32)41-11-28(9)21-22(43-15(3)34)26(47-19(7)38)30(12-42-14(2)33)27(48-20(8)39)23(44-16(4)35)25(46-18(6)37)29(10,40)31(30,49-28)24(21)45-17(5)36/h21-27,40H,11-12H2,1-10H3/t21-,22-,23+,24+,25+,26-,27+,28+,29+,30-,31+/m0/s1

> <INCHI_KEY>
MUWCHFQJODKQEP-NYUXPKCQSA-N

> <FORMULA>
C31H42O18

> <MOLECULAR_WEIGHT>
702.659

> <EXACT_MASS>
702.237114512

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.0127681332221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl acetate

> <JCHEM_LOGP>
-2.1450321033333353

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.73530616156787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.789377084930213

> <JCHEM_POLAR_SURFACE_AREA>
239.85999999999996

> <JCHEM_REFRACTIVITY>
152.29290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.130  -4.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.625  -4.324   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.782  -5.685   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.133  -2.759   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.668  -1.948   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.397  -0.779   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.868  -0.131   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.021  -1.568   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.294  -0.483   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.177   0.245   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.608   1.718   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.091   3.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.335   3.994   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.302   4.981   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.089   0.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.401   2.263   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.087   3.025   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.825   3.043   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.304   2.400   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.836   4.339   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.200   2.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.372   4.332   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.634   6.158   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.570   7.285   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.311   7.675   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.054   0.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.446   2.054   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.093   1.556   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.195   0.350   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.384  -1.086   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.973   0.089   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.625   1.035   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.779   2.625   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.516   4.306   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.485   5.925   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.077   4.823   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.464  -0.271   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.430  -0.749   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.826  -1.829   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.453  -1.679   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.501  -3.314   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.767  -1.657   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.313  -3.453   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.719  -5.159   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.947  -6.264   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.957  -6.574   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.228  -1.751   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.538  -3.345   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.157  -2.997   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   15                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   26   47                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10    6   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21    9   27   32                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42    9   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-Hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0,]dodecan-10-yl]methyl acetic acid	Generator

Chemical Formula

C₃₁H₄₂O₁₈

Average Mass

702.6590 Da

Monoisotopic Mass

702.23711 Da

IUPAC Name

[(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl acetate

Traditional Name

[(1R,2R,3R,4S,5S,6S,7R,8S,9S,10S,12R)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]1(C)O[C@@]23[C@H](OC(C)=O)[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)O

InChI Identifier

InChI=1S/C31H42O18/c1-13(32)41-11-28(9)21-22(43-15(3)34)26(47-19(7)38)30(12-42-14(2)33)27(48-20(8)39)23(44-16(4)35)25(46-18(6)37)29(10,40)31(30,49-28)24(21)45-17(5)36/h21-27,40H,11-12H2,1-10H3/t21-,22-,23+,24+,25+,26-,27+,28+,29+,30-,31+/m0/s1

InChI Key

MUWCHFQJODKQEP-NYUXPKCQSA-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
Catha edulis	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
Oxepane
Cyclitol or derivatives
Monosaccharide
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-2.1	ChemAxon
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	239.86 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	152.29 m³·mol⁻¹	ChemAxon
Polarizability	67.01 Å³	ChemAxon
Number of Rings	3	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

162843118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
LOTUS database [Link]

Showing NP-Card for [(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate (NP0328560)

MOL for NP0328560 ([(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate)

3D MOL for NP0328560 ([(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate)

3D SDF for NP0328560 ([(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate)

3D-SDF for NP0328560 ([(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate)

PDB for NP0328560 ([(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate)

3D PDB for NP0328560 ([(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate)

SMILES for NP0328560 ([(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate)

INCHI for NP0328560 ([(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate)

Structure for NP0328560 ([(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate)

3D Structure for NP0328560 ([(1r,2r,3r,4s,5s,6s,7r,8s,9s,10s,12r)-3,4,5,7,8,12-hexakis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10-dimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl acetate)