NP-MRD: Showing NP-Card for (1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate (NP0322649)

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Record Information

Version

2.0

Created at

2022-09-12 01:32:19 UTC

Updated at

2022-09-12 01:32:19 UTC

NP-MRD ID

NP0322649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate

Description

(1R,6R,7R,10R,11S,12S,14R,15S,16S,18R)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]Octadec-2-en-14-yl (2E)-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,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate is found in Xylocarpus granatum. Based on a literature review very few articles have been published on (1R,6R,7R,10R,11S,12S,14R,15S,16S,18R)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]Octadec-2-en-14-yl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203322D          

 45 50  0  0  1  0            999 V2000
    1.2333   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7913   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 42 85  1  0
M  END


  Mrv1652309122203322D          

 45 50  0  0  1  0            999 V2000
    1.2333   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2135   -0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    0.7960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6389    0.4842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7358    0.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2163   -0.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.1740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2617    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    1.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0041    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.9726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9215    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    2.2303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1925    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    1.9941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9263    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    2.0867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5828    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    2.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4168    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    4.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    3.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.9105    0.0000 C   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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  6  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
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 19 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 15 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 41 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0322649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]33O[C@@]2(O)[C@H]([C@H]3OC(C)=O)[C@@H](OC(=O)C(\C)=C\C)C1(C)C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O11/c1-9-17(2)29(38)44-27-25-28(42-18(3)35)33-20(32(7,34(25,39)45-33)21(30(27,4)5)14-23(36)40-8)10-12-31(6)22(33)15-24(37)43-26(31)19-11-13-41-16-19/h9,11,13,15-16,20-21,25-28,39H,10,12,14H2,1-8H3/b17-9+/t20-,21+,25+,26+,27-,28-,31-,32-,33-,34+/m1/s1

> <INCHI_KEY>
MOPOLYKIPLRURH-IQQDILAASA-N

> <FORMULA>
C34H42O11

> <MOLECULAR_WEIGHT>
626.699

> <EXACT_MASS>
626.272712172

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.786799714999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6R,7R,10R,11S,12S,14R,15S,16S,18R)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-14-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
4.978140543666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298504959892234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8766218920095974

> <JCHEM_POLAR_SURFACE_AREA>
147.8

> <JCHEM_REFRACTIVITY>
157.07149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6R,7R,10R,11S,12S,14R,15S,16S,18R)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,16}]octadec-2-en-14-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.302  -3.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.811  -2.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.398  -1.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.477  -0.382   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.093  -1.097   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.171  -2.196   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.505   0.387   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.427   1.486   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.193   0.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.240   0.650   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.137  -0.602   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.501  -2.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.398  -3.256   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.969  -2.155   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.559   2.191   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.355   0.808   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.537   2.166   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.008   2.351   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.498   3.682   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.720   5.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.032   4.163   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.359   5.653   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.845   6.058   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.236   7.548   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.939   4.975   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.425   5.380   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.011   3.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.205   3.992   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.479   2.554   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.973   3.722   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.596   5.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.128   5.207   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.950   3.895   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.688   5.247   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.195   2.553   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.980   1.228   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.520   1.245   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.305  -0.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.275   2.587   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.490   3.912   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.245   5.255   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.603   6.654   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.735   7.698   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.078   6.943   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.774   5.433   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   27                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   30   35                                             
CONECT   16   15   17                                                       
CONECT   17   16    9   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   21   30                                             
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   21    8   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   19   15   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   40                                             
CONECT   34   33                                                            
CONECT   35   33   15   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   33   41                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1R,6R,7R,10R,11S,12S,14R,15S,16S,18R)-18-(Acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0,.0,.0,]octadec-2-en-14-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₂O₁₁

Average Mass

626.6990 Da

Monoisotopic Mass

626.27271 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@H]3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]33O[C@@]2(O)[C@H]([C@H]3OC(C)=O)[C@@H](OC(=O)C(\C)=C\C)C1(C)C)C1=COC=C1

InChI Identifier

InChI=1S/C34H42O11/c1-9-17(2)29(38)44-27-25-28(42-18(3)35)33-20(32(7,34(25,39)45-33)21(30(27,4)5)14-23(36)40-8)10-12-31(6)22(33)15-24(37)43-26(31)19-11-13-41-16-19/h9,11,13,15-16,20-21,25-28,39H,10,12,14H2,1-8H3/b17-9+/t20-,21+,25+,26+,27-,28-,31-,32-,33-,34+/m1/s1

InChI Key

MOPOLYKIPLRURH-IQQDILAASA-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
Xylocarpus granatum	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
Mexicanolide
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Dihydropyranone
Fatty acid ester
Monosaccharide
Fatty acyl
Pyran
Cyclic alcohol
Furan
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Lactone
Hemiacetal
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
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

163190356

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate (NP0322649)

MOL for NP0322649 ((1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0322649 ((1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0322649 ((1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0322649 ((1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate)

PDB for NP0322649 ((1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0322649 ((1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0322649 ((1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0322649 ((1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate)

Structure for NP0322649 ((1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0322649 ((1r,6r,7r,10r,11s,12s,14r,15s,16s,18r)-18-(acetyloxy)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadec-2-en-14-yl (2e)-2-methylbut-2-enoate)