NP-MRD: Showing NP-Card for Moluccensin E (NP0081648)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 02:39:43 UTC

Updated at

2022-04-29 02:39:43 UTC

NP-MRD ID

NP0081648

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Moluccensin E

Description

(1S,2S,5R,6S,13R,14S,15S,17S,18S)-6-(furan-3-yl)-13-hydroxy-18-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadec-10-en-17-yl (2S)-2-methylbutanoate 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. Moluccensin E is found in Xylocarpus moluccensis . Based on a literature review very few articles have been published on (1S,2S,5R,6S,13R,14S,15S,17S,18S)-6-(furan-3-yl)-13-hydroxy-18-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadec-10-en-17-yl (2S)-2-methylbutanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304292204392D          

 48 53  0  0  1  0            999 V2000
    0.3200   -0.8590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0252   -1.7014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7876   -2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.5079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9691   -0.3980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3238    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    1.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911    0.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -0.2023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6139   -0.2676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2592   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287   -0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -2.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    1.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    0.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7451    0.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2113    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -0.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0658    0.9295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6780    1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    0.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8434    3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  2  7  1  1  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 17 20  1  1  0  0  0
 16 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  1  0  0  0
 29 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  1  0  0  0
 28 47  1  1  0  0  0
  8 48  1  6  0  0  0
M  END


  Mrv1652304292204392D          

 48 53  0  0  1  0            999 V2000
    0.3200   -0.8590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0252   -1.7014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7876   -2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -3.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6562   -3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383   -2.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.5079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9691   -0.3980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3238    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1462    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    1.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    1.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7911    0.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4363   -0.2023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6139   -0.2676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2592   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287   -0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839   -2.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291   -1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793    1.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    0.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7451    0.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2113    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -0.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0658    0.9295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6780    1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    0.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8434    3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  2  7  1  1  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 17 20  1  1  0  0  0
 16 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  1  0  0  0
 29 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  1  0  0  0
 28 47  1  1  0  0  0
  8 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081648

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@]12C[C@]3(C)[C@H](OC(=O)C(C)C)[C@]1(O)C(=O)C1=C4CC(=O)O[C@H](C5=COC=C5)[C@]4(C)CC[C@H]1[C@@]2(C)[C@H]3[C@@H](O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O12/c1-9-18(4)29(41)48-35-16-33(6)25(24(38)30(42)44-8)34(35,7)20-10-12-32(5)21(14-22(37)46-27(32)19-11-13-45-15-19)23(20)26(39)36(35,43)31(33)47-28(40)17(2)3/h11,13,15,17-18,20,24-25,27,31,38,43H,9-10,12,14,16H2,1-8H3/t18-,20+,24+,25-,27+,31-,32+,33-,34-,35-,36+/m0/s1

> <INCHI_KEY>
UBIMVMXJRZDHMZ-JXIWFYDUSA-N

> <FORMULA>
C36H46O12

> <MOLECULAR_WEIGHT>
670.752

> <EXACT_MASS>
670.298926921

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.597  -1.603   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.047  -3.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.470  -4.015   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.000  -3.557   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.812  -5.603   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.092  -6.538   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.631  -4.641   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.054  -0.948   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.676  -0.743   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.338   0.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.873   0.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.535   2.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.070   2.281   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.091   3.550   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.943   1.013   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.281  -0.378   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.746  -0.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.084  -1.890   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.549  -2.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.365  -2.001   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.154  -1.646   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.694  -1.686   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.132  -3.162   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.863  -4.035   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.641  -3.098   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.062   1.641   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.255   3.147   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.758   1.754   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.391   0.387   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.394   0.832   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.350  -0.254   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.123   1.735   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.266   2.805   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.717   3.628   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.057   2.767   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.012   5.244   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.485   5.818   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.176   6.619   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.824  -0.923   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.121   0.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.830   2.258   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.416   2.023   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.355   4.038   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.441   5.724   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.483   6.956   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.194   3.088   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.376   3.616   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.260  -2.539   0.000  0.00  0.00           C+0
CONECT    1    2    8   31                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5                                                            
CONECT    7    2                                                            
CONECT    8    1    9   29   48                                             
CONECT    9    8   10   19                                                  
CONECT   10    9   11   26                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   11   18   20                                             
CONECT   18   17   19                                                       
CONECT   19   18    9                                                       
CONECT   20   17                                                            
CONECT   21   16   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   10   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   47                                             
CONECT   29   28    8   30   40                                             
CONECT   30   29   31                                                       
CONECT   31   30    1   32   39                                             
CONECT   32   31   28   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   31                                                            
CONECT   40   29   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   28                                                            
CONECT   48    8                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5R,6S,13R,14S,15S,17S,18S)-6-(Furan-3-yl)-13-hydroxy-18-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0,.0,.0,]octadec-10-en-17-yl (2S)-2-methylbutanoic acid	Generator

Chemical Formula

C₃₆H₄₆O₁₂

Average Mass

670.7520 Da

Monoisotopic Mass

670.29893 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@]12C[C@]3(C)[C@H](OC(=O)C(C)C)[C@]1(O)C(=O)C1=C4CC(=O)O[C@H](C5=COC=C5)[C@]4(C)CC[C@H]1[C@@]2(C)[C@H]3[C@@H](O)C(=O)OC

InChI Identifier

InChI=1S/C36H46O12/c1-9-18(4)29(41)48-35-16-33(6)25(24(38)30(42)44-8)34(35,7)20-10-12-32(5)21(14-22(37)46-27(32)19-11-13-45-15-19)23(20)26(39)36(35,43)31(33)47-28(40)17(2)3/h11,13,15,17-18,20,24-25,27,31,38,43H,9-10,12,14,16H2,1-8H3/t18-,20+,24+,25-,27+,31-,32+,33-,34-,35-,36+/m0/s1

InChI Key

UBIMVMXJRZDHMZ-JXIWFYDUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylocarpus moluccensis	Plant	KNApSAcK

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
Steroid lactone
Eicosanoid
12-alpha-hydroxysteroid
2-oxosteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
3-oxasteroid
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Delta_valerolactone
Fatty acid ester
Delta valerolactone
Fatty acyl
Pyran
Oxane
Heteroaromatic compound
Methyl ester
Tertiary alcohol
Furan
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
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

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

163038149

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Moluccensin E (NP0081648)

MOL for NP0081648 (Moluccensin E)

3D MOL for NP0081648 (Moluccensin E)

3D SDF for NP0081648 (Moluccensin E)

3D-SDF for NP0081648 (Moluccensin E)

PDB for NP0081648 (Moluccensin E)

3D PDB for NP0081648 (Moluccensin E)

SMILES for NP0081648 (Moluccensin E)

INCHI for NP0081648 (Moluccensin E)

Structure for NP0081648 (Moluccensin E)

3D Structure for NP0081648 (Moluccensin E)