NP-MRD: Showing NP-Card for (1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0314236)

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Record Information

Version

2.0

Created at

2022-09-11 12:14:10 UTC

Updated at

2022-09-11 12:14:10 UTC

NP-MRD ID

NP0314236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

CHEMBL2272210 belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Gymnosporia cassinoides. Based on a literature review very few articles have been published on CHEMBL2272210.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214142D          

 51 55  0  0  1  0            999 V2000
    5.8504    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    1.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3461   -1.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -3.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -3.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -4.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 32 76  1  0
 32 77  1  0
 22 67  1  1
 23 68  1  1
 26 69  1  0
 26 70  1  0
 26 71  1  0
 17 63  1  6
 20 64  1  0
 20 65  1  0
 20 66  1  0
  7 57  1  6
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 40 85  1  0
 40 86  1  0
 40 87  1  0
M  END


  Mrv1652309112214142D          

 51 55  0  0  1  0            999 V2000
    5.8504    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451    0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    1.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300    0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3461   -1.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   -2.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -3.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -3.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -3.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -4.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -3.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6286   -0.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -0.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0741   -0.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511   -1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -1.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7071    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3420    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    2.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0336    1.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242    2.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3613   -0.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660   -0.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497   -1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4269   -2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038   -2.4197    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
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 33 36  1  0  0  0  0
 36 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
  6 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@@H](OC(=O)C3=CC=CC=C3)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O14/c1-20(38)45-19-36-29(49-32(42)24-14-10-8-11-15-24)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28+,29-,30+,31+,35-,36-,37-/m0/s1

> <INCHI_KEY>
IGOVYDOKSXDRRG-CJKMZNBCSA-N

> <FORMULA>
C37H42O14

> <MOLECULAR_WEIGHT>
710.729

> <EXACT_MASS>
710.257456032

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.91500615546717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.818270600333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668642006062278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.381135986548359

> <JCHEM_POLAR_SURFACE_AREA>
187.26

> <JCHEM_REFRACTIVITY>
172.6901

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      10.921   1.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.231   1.366   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.290   2.785   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.269   0.062   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.711  -0.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.277   0.223   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.501  -1.201   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.379  -3.017   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.692  -4.775   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.351  -5.717   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.054  -5.652   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.585  -5.487   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494  -6.730   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.872  -8.139   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.341  -8.304   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.432  -7.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.906  -1.128   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.173  -1.748   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.529  -1.873   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.626  -3.125   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.679  -0.804   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.147   0.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.378   0.933   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.872  -0.496   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.269  -2.134   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.122  -3.680   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.804  -2.696   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.508   1.680   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.187   2.716   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.788   1.877   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.744   3.157   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.191   1.517   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.522   2.906   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.372   4.103   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.686   4.611   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.714   1.353   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.396   2.401   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.499   3.754   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.406   5.362   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.113   4.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.829   0.086   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.141  -1.186   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.718  -1.803   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.323  -1.475   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.964  -3.343   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.479  -3.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.997  -5.071   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.000  -6.244   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.485  -5.967   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.967  -4.517   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                                                       
CONECT    6    5    7   28   42                                             
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   30                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23    6   29   33                                             
CONECT   29   28   30                                                       
CONECT   30   29   22   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37    6   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₄

Average Mass

710.7290 Da

Monoisotopic Mass

710.25746 Da

IUPAC Name

(1S,2S,4S,5R,6S,7S,8R,9R,12R)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

Traditional Name

(1S,2S,4S,5R,6S,7S,8R,9R,12R)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@@H](OC(=O)C3=CC=CC=C3)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(C)=O

InChI Identifier

InChI=1S/C37H42O14/c1-20(38)45-19-36-29(49-32(42)24-14-10-8-11-15-24)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28+,29-,30+,31+,35-,36-,37-/m0/s1

InChI Key

IGOVYDOKSXDRRG-CJKMZNBCSA-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
Gymnosporia cassinoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	2.82	ChemAxon
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	187.26 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	172.69 m³·mol⁻¹	ChemAxon
Polarizability	70.92 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

31112687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14193933

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,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0314236)

MOL for NP0314236 ((1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0314236 ((1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0314236 ((1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0314236 ((1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0314236 ((1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0314236 ((1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0314236 ((1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0314236 ((1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0314236 ((1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0314236 ((1s,2s,4s,5r,6s,7s,8r,9r,12r)-4,8,12-tris(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)