NP-MRD: Showing NP-Card for 4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate (NP0323152)

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Record Information

Version

2.0

Created at

2022-09-12 02:23:46 UTC

Updated at

2022-09-12 02:23:46 UTC

NP-MRD ID

NP0323152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate

Description

4,11-Dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecane-4,11-dicarboxylate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. 4,11-Dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecane-4,11-dicarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502102D          

 47 54  0  0  0  0            999 V2000
    6.7456   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7724    0.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171502102D          

 47 54  0  0  0  0            999 V2000
    6.7456   -0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1164   -0.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1921   -1.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    0.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8666    1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    3.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908    3.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932   -0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -1.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -2.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -2.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -2.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -2.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4501   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362   -4.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -4.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    2.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6913    1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    2.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071    1.9800    0.0000 C   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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  5 24  1  0  0  0  0
  8 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 29 37  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
  8 39  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1OCC23C4C(OCC4(C(CC2OC(C)=O)OC(C)=O)C(=O)OC)C(O)C(C)(C13)C12OC1(C)C1CC2OC2OC=CC12O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O15/c1-13(33)44-16-10-17(45-14(2)34)30(25(37)40-6)12-42-19-22(30)29(16)11-43-20(24(36)39-5)21(29)27(3,23(19)35)32-18-9-15(28(32,4)47-32)31(38)7-8-41-26(31)46-18/h7-8,15-23,26,35,38H,9-12H2,1-6H3

> <INCHI_KEY>
WCKRCDIVSWWTJC-UHFFFAOYSA-N

> <FORMULA>
C32H40O15

> <MOLECULAR_WEIGHT>
664.657

> <EXACT_MASS>
664.236720588

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.37178571233855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-1.7521271530000013

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.658090897555372

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.267150598191165

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3939928928765264

> <JCHEM_POLAR_SURFACE_AREA>
195.10999999999999

> <JCHEM_REFRACTIVITY>
149.96300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.592  -1.526   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.417  -0.530   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.967  -1.049   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.692  -2.564   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.793  -0.053   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.908   1.483   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.609   1.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.488   0.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.218   2.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.409   3.559   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.869   3.513   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.060   4.824   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.790   6.180   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.330   6.225   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.981   7.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.139   2.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.497   1.293   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.703  -0.233   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.218  -0.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.027  -1.819   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.297  -3.175   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.567  -1.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.029  -2.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.297  -0.417   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.344  -3.297   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.841  -2.962   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.302  -4.431   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.802  -4.781   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.539  -5.953   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.028  -4.972   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.880  -3.405   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.754  -4.673   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.307  -6.147   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.291  -7.332   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.468  -8.634   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.975  -8.253   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.876  -6.716   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.570  -7.532   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.948   0.847   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.055   3.252   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.461   4.737   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.566   2.860   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.482   3.954   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.757   2.294   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.487   3.650   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.678   4.961   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.027   3.696   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24   39                                             
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   39   40                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22    5    8                                                  
CONECT   25   22   26   27   31                                             
CONECT   26   25   27                                                       
CONECT   27   26   25   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   25   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   29   33   38                                             
CONECT   38   37                                                            
CONECT   39   19    8   16                                                  
CONECT   40   16   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44    9   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Value	Source
4,11-Dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0,.0,]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0,.0,]pentadecane-4,11-dicarboxylic acid	Generator
4,11-Dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylic acid	Generator

Chemical Formula

C₃₂H₄₀O₁₅

Average Mass

664.6570 Da

Monoisotopic Mass

664.23672 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1OCC23C4C(OCC4(C(CC2OC(C)=O)OC(C)=O)C(=O)OC)C(O)C(C)(C13)C12OC1(C)C1CC2OC2OC=CC12O

InChI Identifier

InChI=1S/C32H40O15/c1-13(33)44-16-10-17(45-14(2)34)30(25(37)40-6)12-42-19-22(30)29(16)11-43-20(24(36)39-5)21(29)27(3,23(19)35)32-18-9-15(28(32,4)47-32)31(38)7-8-41-26(31)46-18/h7-8,15-23,26,35,38H,9-12H2,1-6H3

InChI Key

WCKRCDIVSWWTJC-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Tetracarboxylic acid or derivatives
Furopyran
Oxepane
Pyran
Oxane
Cyclic alcohol
Dihydrofuran
Furan
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
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	0.93	ALOGPS
logP	-1.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	195.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.96 m³·mol⁻¹	ChemAxon
Polarizability	64.37 Å³	ChemAxon
Number of Rings	8	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

72813969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate (NP0323152)

MOL for NP0323152 (4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D MOL for NP0323152 (4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D SDF for NP0323152 (4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D-SDF for NP0323152 (4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

PDB for NP0323152 (4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D PDB for NP0323152 (4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

SMILES for NP0323152 (4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

INCHI for NP0323152 (4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

Structure for NP0323152 (4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)

3D Structure for NP0323152 (4,11-dimethyl 12,14-bis(acetyloxy)-7-hydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecane-4,11-dicarboxylate)