NP-MRD: Showing NP-Card for (4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 (NP0205578)

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Record Information

Version

2.0

Created at

2022-09-05 01:31:31 UTC

Updated at

2022-09-05 01:31:31 UTC

NP-MRD ID

NP0205578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 D 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-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203312D          

 48 55  0  0  1  0            999 V2000
   -0.3515    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3334    0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 92 99  0  0  0  0  0  0  0  0999 V2000
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 46 91  1  0
 48 92  1  0
 10 57  1  0
  8 56  1  1
  4 53  1  0
  4 54  1  0
  4 55  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 11 58  1  6
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 28 74  1  1
 24 73  1  0
 33 77  1  0
 31 76  1  0
 30 75  1  0
 37 78  1  0
 37 79  1  0
 37 80  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
M  END


  Mrv1652309052203312D          

 48 55  0  0  1  0            999 V2000
   -0.3515    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.8062    0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    1.4479    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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 24 30  1  0  0  0  0
 19 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
 33 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 13 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 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
 38 44  1  0  0  0  0
  8 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
  9 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0205578

> <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(OC5(CC[C@@]6(C)[C@@H](OC(=O)C=C6C25O4)C2=COC=C2)[C@]13C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O12/c1-9-19(4)26(39)45-27-30(6)17-32(40)31(7,21(30)14-23(37)42-8)33-12-11-29(5)22(15-24(38)44-25(29)20-10-13-43-16-20)35(33)28(34(27,32)41)46-36(47-33,48-35)18(2)3/h9-10,13,15-16,18,21,25,27-28,40-41H,11-12,14,17H2,1-8H3/b19-9+/t21-,25-,27-,28+,29+,30+,31+,32+,33?,34?,35?,36?/m0/s1

> <INCHI_KEY>
FWKDHGIXHPHDTH-VUQSCMSUSA-N

> <FORMULA>
C36H44O12

> <MOLECULAR_WEIGHT>
668.736

> <EXACT_MASS>
668.283276857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.95607617941653

> <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)-4,18,20-trimethyl-7-oxo-12-(propan-2-yl)-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_LOGP>
4.355970465999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.835608078393928

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.737324279229174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.862773434683794

> <JCHEM_POLAR_SURFACE_AREA>
160.19

> <JCHEM_REFRACTIVITY>
165.41590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,14R,16R,18R,19S,20R,22S)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-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  C   UNK     0      10.838   1.179   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.450   2.703   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.455  -0.284   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.784  -0.895   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.704  -1.157   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.364   0.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.899   0.359   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.558   1.751   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.774  -0.907   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.115  -2.299   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.990  -3.566   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.530  -3.602   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.971  -5.078   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.704  -5.953   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.480  -5.019   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.580  -2.424   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.342  -3.762   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.709  -3.652   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.136  -3.634   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.334  -2.224   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.811  -1.589   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.562  -2.664   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.952  -4.154   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.903  -3.120   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.316  -4.544   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.789  -4.748   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.150  -3.528   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.202  -6.171   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.324  -6.375   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.888  -1.351   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.354  -1.478   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.126  -2.417   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.757  -1.523   0.000  0.00  0.00           C+0
HETATM   48  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   44                                                  
CONECT    9    8   10   11   47                                             
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17   35                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   11   19   34                                             
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   24   19   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   18   35   36                                             
CONECT   35   34   13                                                       
CONECT   36   34   37   38   47                                             
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   38    8   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46    9   36   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₁₂

Average Mass

668.7360 Da

Monoisotopic Mass

668.28328 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(OC5(CC[C@@]6(C)[C@@H](OC(=O)C=C6C25O4)C2=COC=C2)[C@]13C)C(C)C

InChI Identifier

InChI=1S/C36H44O12/c1-9-19(4)26(39)45-27-30(6)17-32(40)31(7,21(30)14-23(37)42-8)33-12-11-29(5)22(15-24(38)44-25(29)20-10-13-43-16-20)35(33)28(34(27,32)41)46-36(47-33,48-35)18(2)3/h9-10,13,15-16,18,21,25,27-28,40-41H,11-12,14,17H2,1-8H3/b19-9+/t21-,25-,27-,28+,29+,30+,31+,32+,33?,34?,35?,36?/m0/s1

InChI Key

FWKDHGIXHPHDTH-VUQSCMSUSA-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

C00034900

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

101396722

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-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 (NP0205578)

MOL for NP0205578 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 NP0205578 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 NP0205578 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 NP0205578 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 NP0205578 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 NP0205578 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 NP0205578 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 NP0205578 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 NP0205578 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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 NP0205578 ((4r,5r,14r,16r,18r,19s,20r,22s)-5-(furan-3-yl)-15,16-dihydroxy-12-isopropyl-19-(2-methoxy-2-oxoethyl)-4,18,20-trimethyl-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)