NP-MRD: Showing NP-Card for [8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate (NP0288916)

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Record Information

Version

2.0

Created at

2022-09-09 18:51:11 UTC

Updated at

2022-09-09 18:51:12 UTC

NP-MRD ID

NP0288916

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate

Description

[8,9-Bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]Docosan-15-yl]methyl acetate 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. [8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate is found in Chukrasia tabularis. [8,9-Bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]Docosan-15-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505122D          

 52 59  0  0  0  0            999 V2000
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   -0.3006    0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9176   -0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0256   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  0  0  0  0
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 50 52  1  0  0  0  0
M  END

     RDKit          3D

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 11 61  1  0
 11 62  1  0
 11 63  1  0
M  END


  Mrv1533004251505122D          

 52 59  0  0  0  0            999 V2000
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    5.1186   -0.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759   -1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598   -2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -2.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -3.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9053   -4.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7247   -2.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0307   -3.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377   -4.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -1.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0246   -2.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -3.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -3.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -4.2506    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
  7  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
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 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 12 46  1  0  0  0  0
 45 47  1  0  0  0  0
  6 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288916

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)CC34OC5(C)OC6(C(O)C3(O)C2O)C2CC(=O)OC(C3=COC=C3)C2(C)C(OC(C)=O)C(OC(C)=O)C6(O5)C14COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O17/c1-15(36)46-14-31-19(10-21(39)44-7)28(4)13-32(31)33(43,26(28)41)27(42)34-20-11-22(40)49-23(18-8-9-45-12-18)29(20,5)24(47-16(2)37)25(48-17(3)38)35(31,34)52-30(6,50-32)51-34/h8-9,12,19-20,23-27,41-43H,10-11,13-14H2,1-7H3

> <INCHI_KEY>
FQZBZYQOWZVKAP-UHFFFAOYSA-N

> <FORMULA>
C35H42O17

> <MOLECULAR_WEIGHT>
734.704

> <EXACT_MASS>
734.242199892

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.3203563431028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.9795674819999998

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.372188712324466

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.732007662656716

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8624969072186595

> <JCHEM_POLAR_SURFACE_AREA>
233.01999999999992

> <JCHEM_REFRACTIVITY>
163.3358

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -3.593   0.170   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.600  -1.007   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.084  -0.736   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.561   0.712   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.055  -2.088   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.713  -1.419   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.901  -0.059   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.366   0.905   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.760   0.382   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.781  -0.036   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.599   0.655   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.523  -1.207   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.947  -2.246   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.562  -2.936   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.086  -1.634   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.689   0.058   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.291  -0.374   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.592   1.096   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.730   2.723   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.188   1.828   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.213   3.522   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.573  -0.973   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.985   0.511   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.476   0.896   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.309   2.342   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.555  -0.203   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.143  -1.687   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.222  -2.786   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.745  -2.558   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.432  -3.937   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.333  -5.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.967  -4.304   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.652  -2.072   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.639  -3.663   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.120  -3.518   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.123  -5.044   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.446  -6.653   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.905  -7.146   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.290  -7.671   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.583  -3.876   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.086  -5.588   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.987  -6.953   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.524  -6.862   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.297  -8.330   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.514  -2.718   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.475  -2.561   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.554  -1.810   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.888  -3.642   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.779  -5.268   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.981  -6.584   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.441  -6.551   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.721  -7.934   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                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8    9   20                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18   47                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   46                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   22   45                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    7   21                                                  
CONECT   21   20                                                            
CONECT   22   15   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   27   22   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   15   46   47                                             
CONECT   46   45   12                                                       
CONECT   47   45    6   10   48                                             
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Value	Source
[8,9-Bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docosan-15-yl]methyl acetic acid	Generator
[8,9-Bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₁₇

Average Mass

734.7040 Da

Monoisotopic Mass

734.24220 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)CC34OC5(C)OC6(C(O)C3(O)C2O)C2CC(=O)OC(C3=COC=C3)C2(C)C(OC(C)=O)C(OC(C)=O)C6(O5)C14COC(C)=O

InChI Identifier

InChI=1S/C35H42O17/c1-15(36)46-14-31-19(10-21(39)44-7)28(4)13-32(31)33(43,26(28)41)27(42)34-20-11-22(40)49-23(18-8-9-45-12-18)29(20,5)24(47-16(2)37)25(48-17(3)38)35(31,34)52-30(6,50-32)51-34/h8-9,12,19-20,23-27,41-43H,10-11,13-14H2,1-7H3

InChI Key

FQZBZYQOWZVKAP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chukrasia tabularis	LOTUS Database	35616633

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

Mexicanolide
Limonoid skeleton
Prostaglandin skeleton
Eicosanoid
Pentacarboxylic acid or derivatives
Naphthopyran
Naphthalene
Delta_valerolactone
Dioxepane
Delta valerolactone
Carboxylic acid orthoester
Ortho ester
1,3-dioxepane
Pyran
Oxane
Meta-dioxane
Fatty acyl
Meta-dioxolane
Cyclic alcohol
Heteroaromatic compound
Furan
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Orthocarboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	0.9	ALOGPS
logP	-0.98	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.73	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	233.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	163.34 m³·mol⁻¹	ChemAxon
Polarizability	70.32 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

75604941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate (NP0288916)

MOL for NP0288916 ([8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate)

3D MOL for NP0288916 ([8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate)

3D SDF for NP0288916 ([8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate)

3D-SDF for NP0288916 ([8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate)

PDB for NP0288916 ([8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate)

3D PDB for NP0288916 ([8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate)

SMILES for NP0288916 ([8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate)

INCHI for NP0288916 ([8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate)

Structure for NP0288916 ([8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate)

3D Structure for NP0288916 ([8,9-bis(acetyloxy)-6-(furan-3-yl)-18,19,20-trihydroxy-16-(2-methoxy-2-oxoethyl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-15-yl]methyl acetate)