NP-MRD: Showing NP-Card for (1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate (NP0286583)

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Record Information

Version

2.0

Created at

2022-09-09 15:13:12 UTC

Updated at

2022-09-09 15:13:12 UTC

NP-MRD ID

NP0286583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1R,2R,4S,5S,6R,10R,11S,12R,15R,16R,18S,19R)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]Nonadec-8-en-18-yl (2Z)-2-methylbut-2-enoate 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)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate is found in Melia azedarach. Based on a literature review very few articles have been published on (1R,2R,4S,5S,6R,10R,11S,12R,15R,16R,18S,19R)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]Nonadec-8-en-18-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092217132D          

 44 49  0  0  1  0            999 V2000
   -0.0181   -3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -3.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 23 68  1  0
 23 69  1  0
 20 65  1  1
 21 66  1  0
 32 76  1  0
 30 75  1  0
 29 74  1  0
M  END


  Mrv1652309092217132D          

 44 49  0  0  1  0            999 V2000
   -0.0181   -3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -3.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -3.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -2.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -1.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -1.1542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9709   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -0.0557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0570    0.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    0.4719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7254    0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    1.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    0.8344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5665    0.7161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0772    1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8723   -0.0502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3830    0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -0.8807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3454   -1.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424   -2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401   -2.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744   -2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1686   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -0.9347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3788   -1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7896   -2.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5847   -3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -2.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -0.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3791   -0.6266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6313   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1864    0.0000 C   0  0  2  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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 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
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  2  0  0  0  0
 27 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 40  1  6  0  0  0
 22 41  1  0  0  0  0
 41 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 19  1  6  0  0  0
 15 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3[C@@H]2[C@@]1(C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](CC=C2[C@]1(C)[C@@H]3O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O9/c1-9-18(2)31(39)44-27-15-25(42-19(3)36)32(5)17-41-28-29(32)35(27,8)24-14-26(43-20(4)37)33(6)22(21-12-13-40-16-21)10-11-23(33)34(24,7)30(28)38/h9,11-13,16,22,24-30,38H,10,14-15,17H2,1-8H3/b18-9-/t22-,24-,25+,26-,27-,28+,29-,30+,32+,33-,34-,35-/m0/s1

> <INCHI_KEY>
BWZFKQGYVOURJC-CGRFLDHXSA-N

> <FORMULA>
C35H46O9

> <MOLECULAR_WEIGHT>
610.744

> <EXACT_MASS>
610.314183061

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.88040106323666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.8470211893333315

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.677170094779541

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8559165779551132

> <JCHEM_POLAR_SURFACE_AREA>
121.5

> <JCHEM_REFRACTIVITY>
160.65230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.034  -6.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.411  -7.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.595  -6.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.040  -6.708   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.334  -4.657   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.889  -4.124   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.518  -3.672   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.257  -2.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.812  -1.622   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.551  -0.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.106   0.429   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.077  -0.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.817  -2.074   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.522  -0.023   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.735   0.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.354   1.562   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.796   2.420   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.278   2.838   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.133   1.557   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.657   1.337   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.611   2.546   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.228  -0.094   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.182   1.116   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.752  -0.315   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.936   0.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.239  -0.151   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.860  -1.644   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.845  -2.828   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.466  -4.321   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.768  -5.142   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.952  -4.157   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.381  -2.727   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.323  -1.745   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.040  -3.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.370  -2.954   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.941  -4.385   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.987  -5.594   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.558  -7.024   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.463  -5.373   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.846  -2.733   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.275  -1.303   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.441  -1.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.912  -2.636   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.180   0.348   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17   44                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   41                                             
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   27   24   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   22   42                                                  
CONECT   42   41    8   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   19   15                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4S,5S,6R,10R,11S,12R,15R,16R,18S,19R)-4,16-Bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0,.0,.0,]nonadec-8-en-18-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₆O₉

Average Mass

610.7440 Da

Monoisotopic Mass

610.31418 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@@H]3[C@@H]2[C@@]1(C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@@H](CC=C2[C@]1(C)[C@@H]3O)C1=COC=C1

InChI Identifier

InChI=1S/C35H46O9/c1-9-18(2)31(39)44-27-15-25(42-19(3)36)32(5)17-41-28-29(32)35(27,8)24-14-26(43-20(4)37)33(6)22(21-12-13-40-16-21)10-11-23(33)34(24,7)30(28)38/h9,11-13,16,22,24-30,38H,10,14-15,17H2,1-8H3/b18-9-/t22-,24-,25+,26-,27-,28+,29-,30+,32+,33-,34-,35-/m0/s1

InChI Key

BWZFKQGYVOURJC-CGRFLDHXSA-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
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Cyclic alcohol
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.85	ChemAxon
pKa (Strongest Acidic)	13.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.65 m³·mol⁻¹	ChemAxon
Polarizability	64.88 Å³	ChemAxon
Number of Rings	6	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

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

163192880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate (NP0286583)

MOL for NP0286583 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0286583 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0286583 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0286583 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate)

PDB for NP0286583 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0286583 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0286583 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0286583 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate)

Structure for NP0286583 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0286583 ((1r,2r,4s,5s,6s,10r,11s,12r,15r,16r,18s,19r)-4,16-bis(acetyloxy)-6-(furan-3-yl)-11-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0²,¹⁰.0⁵,⁹.0¹⁵,¹⁹]nonadec-8-en-18-yl (2z)-2-methylbut-2-enoate)