NP-MRD: Showing NP-Card for (4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate (NP0150014)

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Record Information

Version

2.0

Created at

2022-09-02 06:00:00 UTC

Updated at

2022-09-02 06:00:00 UTC

NP-MRD ID

NP0150014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate

Description

Swietephragmin G 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. (4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate is found in Swietenia mahagoni. Based on a literature review very few articles have been published on Swietephragmin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022208002D          

 46 53  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022208002D          

 46 53  0  0  1  0            999 V2000
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    0.0655    2.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996    0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.1014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1604   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0425    0.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5790    0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -0.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386    0.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919    0.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -0.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -1.2317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4233   -1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844   -2.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   -3.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499   -2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -1.2985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5403   -2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1843   -0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -1.4271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6529   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549   -1.6716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2405   -2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -2.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -1.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -3.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0116   -0.7235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1894   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -1.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126   -0.8160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8187   -0.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  2  0  0  0  0
 22 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 13 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 34 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0150014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)C(O)([C@H]2OC(=O)C(\C)=C\C)[C@H]2OC4(C)OC5(CC[C@@]6(C)[C@@H](OC(=O)C=C6C25O4)C2=COC=C2)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O12/c1-8-17(2)24(37)43-25-28(4)16-31(38)29(5,19(28)13-21(35)40-7)32-11-10-27(3)20(14-22(36)42-23(27)18-9-12-41-15-18)34(32)26(33(25,31)39)44-30(6,45-32)46-34/h8-9,12,14-15,19,23,25-26,38-39H,10-11,13,16H2,1-7H3/b17-8+/t19-,23-,25-,26+,27+,28+,29+,30?,31+,32?,33?,34?/m0/s1

> <INCHI_KEY>
MPHOFXNCVDRQLR-NLJAUKRCSA-N

> <FORMULA>
C34H40O12

> <MOLECULAR_WEIGHT>
640.682

> <EXACT_MASS>
640.251976728

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.89738344480203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R,14R,16R,18R,19S,20R,22S)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-22-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.4501171606666667

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.835610289957149

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7373528023161

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862606443622739

> <JCHEM_POLAR_SURFACE_AREA>
160.19

> <JCHEM_REFRACTIVITY>
156.1171

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,14R,16R,18R,19S,20R,22S)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1^{15,18}.0^{1,10}.0^{4,9}.0^{10,14}.0^{16,20}]docos-8-en-22-yl (2E)-2-methylbut-2-enoate

> <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      -0.656   5.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.122   4.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.639   2.837   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.179   2.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.139   1.508   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.622   0.170   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.679   1.518   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.458   0.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.033  -0.060   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.989   1.480   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.679   0.298   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.681   1.520   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.895   0.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.298   1.170   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.455  -0.284   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.784  -0.895   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.704  -1.157   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.364   0.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.899   0.359   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.558   1.751   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.774  -0.907   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.115  -2.299   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.990  -3.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.530  -3.602   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.971  -5.078   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.704  -5.953   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.480  -5.019   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.580  -2.424   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.342  -3.762   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.709  -3.652   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.136  -3.634   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.334  -2.224   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.811  -1.589   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.562  -2.664   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.952  -4.154   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.903  -3.120   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.316  -4.544   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.789  -4.748   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.150  -3.528   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.202  -6.171   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.324  -6.375   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.888  -1.351   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.354  -1.478   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.126  -2.417   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.757  -1.523   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.262  -1.196   0.000  0.00  0.00           O+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                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10   11   45                                             
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   33                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   11   17   32                                             
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28   22   17   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   16   33   34                                             
CONECT   33   32   13                                                       
CONECT   34   32   35   36   45                                             
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   36    8   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44    9   34   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀O₁₂

Average Mass

640.6820 Da

Monoisotopic Mass

640.25198 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)C(O)([C@H]2OC(=O)C(\C)=C\C)[C@H]2OC4(C)OC5(CC[C@@]6(C)[C@@H](OC(=O)C=C6C25O4)C2=COC=C2)[C@]13C

InChI Identifier

InChI=1S/C34H40O12/c1-8-17(2)24(37)43-25-28(4)16-31(38)29(5,19(28)13-21(35)40-7)32-11-10-27(3)20(14-22(36)42-23(27)18-9-12-41-15-18)34(32)26(33(25,31)39)44-30(6,45-32)46-34/h8-9,12,14-15,19,23,25-26,38-39H,10-11,13,16H2,1-7H3/b17-8+/t19-,23-,25-,26+,27+,28+,29+,30?,31+,32?,33?,34?/m0/s1

InChI Key

MPHOFXNCVDRQLR-NLJAUKRCSA-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
Swietenia mahagoni	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
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Ortho ester
Fatty acid ester
Dihydropyranone
Carboxylic acid orthoester
Fatty acyl
Pyran
Meta-dioxane
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Furan
Cyclic alcohol
Meta-dioxolane
Orthocarboxylic acid derivative
Lactone
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

C00034903

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

101396727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate (NP0150014)

MOL for NP0150014 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0150014 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0150014 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0150014 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate)

PDB for NP0150014 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0150014 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0150014 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0150014 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate)

Structure for NP0150014 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0150014 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁵,¹⁸.0¹,¹⁰.0⁴,⁹.0¹⁰,¹⁴.0¹⁶,²⁰]docos-8-en-22-yl (2e)-2-methylbut-2-enoate)