NP-MRD: Showing NP-Card for [(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate (NP0163158)

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Record Information

Version

2.0

Created at

2022-09-02 21:43:16 UTC

Updated at

2022-09-02 21:43:16 UTC

NP-MRD ID

NP0163158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate

Description

[(1R,2R,3S,7S,8R,10R,11R,15R,16S,17S)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadec-12-en-7-yl]methyl (2R,3S)-2-hydroxy-3-methylpentanoate 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. [(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate is found in Trichilia rubra. Based on a literature review very few articles have been published on [(1R,2R,3S,7S,8R,10R,11R,15R,16S,17S)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]Octadec-12-en-7-yl]methyl (2R,3S)-2-hydroxy-3-methylpentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223432D          

 54 58  0  0  1  0            999 V2000
   -4.2549   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -1.4547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8260   -2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115   -1.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1115   -0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -2.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -1.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -1.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9896   -1.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    0.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8565   -0.3606    0.0000 C   0  0  2  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  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 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  1  0  0  0
 22 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
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 37 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
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 48 53  1  0  0  0  0
 54 53  1  1  0  0  0
 35 54  1  0  0  0  0
 22 54  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
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   -3.5723   -0.6369   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0163158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H](O)C(=O)OC[C@@]1(C)OC(=O)C[C@H](OC(C)=O)[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@@]4(C)[C@@H](CC=C4[C@]3(C)[C@@H](C[C@@H]12)OC(=O)[C@H](O)C(C)C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H58O13/c1-11-22(4)35(46)36(47)50-20-38(7)28-16-31(53-37(48)34(45)21(2)3)40(9)27-13-12-26(25-14-15-49-19-25)39(27,8)30(51-23(5)42)17-29(40)41(28,10)32(52-24(6)43)18-33(44)54-38/h13-15,19,21-22,26,28-32,34-35,45-46H,11-12,16-18,20H2,1-10H3/t22-,26-,28-,29-,30-,31+,32-,34+,35+,38+,39-,40-,41-/m0/s1

> <INCHI_KEY>
FSWAAEDJSLUWHZ-SYAFSNANSA-N

> <FORMULA>
C41H58O13

> <MOLECULAR_WEIGHT>
758.902

> <EXACT_MASS>
758.387741928

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
80.57177688590501

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3S,7S,8R,10R,11R,15R,16S,17S)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-7-yl]methyl (2R,3S)-2-hydroxy-3-methylpentanoate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.3268621556666655

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.786422355138086

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.184328879770035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8775287968204353

> <JCHEM_POLAR_SURFACE_AREA>
185.1

> <JCHEM_REFRACTIVITY>
192.33900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,7S,8R,10R,11R,15R,16S,17S)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0^{2,8}.0^{12,16}]octadec-12-en-7-yl]methyl (2R,3S)-2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.942  -2.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.609  -1.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.275  -2.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.275  -4.255   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.941  -1.945   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.941  -0.405   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.608  -2.715   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.608  -4.255   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.274  -1.945   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.060  -2.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.393  -1.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.847  -3.417   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.346  -0.817   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.575   0.706   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.697   1.574   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.909   1.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.343   0.914   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.471   1.961   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.129   3.462   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.657   3.916   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.258   4.510   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.796  -0.558   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.757   0.646   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.929  -1.830   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.597  -3.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.133  -3.333   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.801  -4.720   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.934  -5.993   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.602  -7.380   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.398  -5.878   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.730  -4.490   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.530  -7.150   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.198  -8.538   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.995  -7.035   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.000  -2.061   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.669  -3.448   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.536  -2.176   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.478  -3.394   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.928  -2.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.882  -1.335   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.100  -0.393   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.054   1.146   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.504   1.666   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.446   0.448   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.578  -0.825   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.404  -0.903   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.399   0.272   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.735   0.484   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.603   1.757   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.935   3.144   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.802   4.417   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.399   3.259   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.200   0.599   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.332  -0.673   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   24                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24   54                                             
CONECT   23   22                                                            
CONECT   24   22   11   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   26   36   37   54                                             
CONECT   36   35                                                            
CONECT   37   35   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41                                                       
CONECT   46   40   37   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   54                                                       
CONECT   54   53   35   22                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
[(1R,2R,3S,7S,8R,10R,11R,15R,16S,17S)-3,17-Bis(acetyloxy)-15-(furan-3-yl)-10-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0,.0,]octadec-12-en-7-yl]methyl (2R,3S)-2-hydroxy-3-methylpentanoic acid	Generator

Chemical Formula

C₄₁H₅₈O₁₃

Average Mass

758.9020 Da

Monoisotopic Mass

758.38774 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H](O)C(=O)OC[C@@]1(C)OC(=O)C[C@H](OC(C)=O)[C@]2(C)[C@H]3C[C@H](OC(C)=O)[C@@]4(C)[C@@H](CC=C4[C@]3(C)[C@@H](C[C@@H]12)OC(=O)[C@H](O)C(C)C)C1=COC=C1

InChI Identifier

InChI=1S/C41H58O13/c1-11-22(4)35(46)36(47)50-20-38(7)28-16-31(53-37(48)34(45)21(2)3)40(9)27-13-12-26(25-14-15-49-19-25)39(27,8)30(51-23(5)42)17-29(40)41(28,10)32(52-24(6)43)18-33(44)54-38/h13-15,19,21-22,26,28-32,34-35,45-46H,11-12,16-18,20H2,1-10H3/t22-,26-,28-,29-,30-,31+,32-,34+,35+,38+,39-,40-,41-/m0/s1

InChI Key

FSWAAEDJSLUWHZ-SYAFSNANSA-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
Trichilia rubra	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

Limonoid skeleton
Pentacarboxylic acid or derivatives
Caprolactone
Fatty acid ester
Oxepane
Fatty acyl
Monosaccharide
Furan
Heteroaromatic compound
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen 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

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

163101410

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate (NP0163158)

MOL for NP0163158 ([(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D MOL for NP0163158 ([(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D SDF for NP0163158 ([(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D-SDF for NP0163158 ([(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate)

PDB for NP0163158 ([(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D PDB for NP0163158 ([(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate)

SMILES for NP0163158 ([(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate)

INCHI for NP0163158 ([(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate)

Structure for NP0163158 ([(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D Structure for NP0163158 ([(1r,2r,3s,7s,8r,10r,11r,15s,16s,17s)-3,17-bis(acetyloxy)-15-(furan-3-yl)-10-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-2,7,11,16-tetramethyl-5-oxo-6-oxatetracyclo[9.7.0.0²,⁸.0¹²,¹⁶]octadec-12-en-7-yl]methyl (2r,3s)-2-hydroxy-3-methylpentanoate)