NP-MRD: Showing NP-Card for (1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate (NP0176705)

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Record Information

Version

2.0

Created at

2022-09-03 14:25:18 UTC

Updated at

2022-09-03 14:25:19 UTC

NP-MRD ID

NP0176705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate

Description

Trichilinin 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. (1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate is found in Melia azedarach. (1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate was first documented in 2010 (PMID: 21355213). Based on a literature review very few articles have been published on Trichilinin D (PMID: 24010303).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032216252D          

 45 51  0  0  1  0            999 V2000
    4.5642    4.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    3.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6421    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    1.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032216252D          

 45 51  0  0  1  0            999 V2000
    4.5642    4.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    3.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    2.3808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    1.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8440    0.8496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3534    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9926    0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7912    1.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3202    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    3.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175    3.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4507    3.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.7318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3539    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    0.0840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0460   -0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -0.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2601   -0.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360    0.3325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953   -0.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8028    0.8614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0282    0.5776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.9581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8314    2.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    2.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    4.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    4.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015    5.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    6.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    7.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    6.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    5.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    1.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7152    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  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  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  2  0  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 31 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 23  1  1  0  0  0
 26 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@H]2[C@]3(C)[C@H]4[C@@H](OC[C@]4(C)[C@H](O)C[C@@H]3OC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@@]2(C)C2=CC[C@@H](C3=COC=C3)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O8/c1-21(38)44-28-17-26-36(4,25-13-12-24(35(25,28)3)23-15-16-42-19-23)33(41)31-32-34(2,20-43-31)27(39)18-29(37(26,32)5)45-30(40)14-11-22-9-7-6-8-10-22/h6-11,13-16,19,24,26-29,31-33,39,41H,12,17-18,20H2,1-5H3/b14-11+/t24-,26-,27+,28-,29-,31+,32-,33+,34+,35-,36-,37-/m0/s1

> <INCHI_KEY>
RTIJWSVGYWRMRS-GEBDEUFFSA-N

> <FORMULA>
C37H44O8

> <MOLECULAR_WEIGHT>
616.751

> <EXACT_MASS>
616.303618377

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.22995223672537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,6R,10R,11S,12R,15R,16R,18S,19R)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-18-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
4.226849262333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.596880665081915

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.621475338925219

> <JCHEM_PKA_STRONGEST_BASIC>
-2.855943761252484

> <JCHEM_POLAR_SURFACE_AREA>
115.43

> <JCHEM_REFRACTIVITY>
167.23869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6R,10R,11S,12R,15R,16R,18S,19R)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-18-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       8.520   8.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.946   7.085   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.422   6.867   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.897   5.873   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.323   4.444   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.799   4.226   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.225   2.797   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.176   1.586   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.126   0.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.700   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.882   0.816   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.186   1.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.810   3.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.798   4.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.422   5.804   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.726   6.623   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.908   5.635   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.334   4.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.274   3.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.994   4.594   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.602   0.157   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.553  -1.055   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.077  -0.061   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.219  -1.339   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.738  -0.918   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.680   0.621   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.298  -0.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.499   1.608   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.053   1.078   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.763   3.125   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.209   3.655   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.419   5.181   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.202   6.125   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.776   5.544   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.412   7.651   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.196   8.595   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.406  10.121   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.189  11.066   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.399  12.591   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.826  13.172   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.042  12.228   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.832  10.702   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.700   2.580   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.068   4.075   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.126   1.151   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9   10   21                                             
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   13   10    5   20                                             
CONECT   20   19                                                            
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   45                                             
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   31    7   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   23   26                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₄O₈

Average Mass

616.7510 Da

Monoisotopic Mass

616.30362 Da

IUPAC Name

(1R,2R,4S,5S,6R,10R,11S,12R,15R,16R,18S,19R)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadec-8-en-18-yl (2E)-3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H]2[C@]3(C)[C@H]4[C@@H](OC[C@]4(C)[C@H](O)C[C@@H]3OC(=O)\C=C\C3=CC=CC=C3)[C@@H](O)[C@@]2(C)C2=CC[C@@H](C3=COC=C3)[C@]12C

InChI Identifier

InChI=1S/C37H44O8/c1-21(38)44-28-17-26-36(4,25-13-12-24(35(25,28)3)23-15-16-42-19-23)33(41)31-32-34(2,20-43-31)27(39)18-29(37(26,32)5)45-30(40)14-11-22-9-7-6-8-10-22/h6-11,13-16,19,24,26-29,31-33,39,41H,12,17-18,20H2,1-5H3/b14-11+/t24-,26-,27+,28-,29-,31+,32-,33+,34+,35-,36-,37-/m0/s1

InChI Key

RTIJWSVGYWRMRS-GEBDEUFFSA-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
Melia azedarach	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
17-furanylsteroid skeleton
Steroid ester
Steroid
Naphthofuran
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.23	ChemAxon
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.24 m³·mol⁻¹	ChemAxon
Polarizability	66.23 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10195261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21581581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao XP, Ge ZW, Zhang YF, Lan XH, Zhang BL: [Study on rapid screening and identifying hepatotoxic compounds in toosendan fructus]. Zhongguo Zhong Yao Za Zhi. 2013 Jun;38(11):1820-2. [PubMed:24010303 ]
Zhang Q, Li QS, Liang JY, Min ZD: [Limonoids from fruits of Melia toosendan]. Yao Xue Xue Bao. 2010 Apr;45(4):475-8. [PubMed:21355213 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate (NP0176705)

MOL for NP0176705 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0176705 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0176705 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0176705 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0176705 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0176705 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0176705 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0176705 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0176705 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0176705 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4-(acetyloxy)-6-(furan-3-yl)-11,16-dihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2e)-3-phenylprop-2-enoate)