NP-MRD: Showing NP-Card for 14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate (NP0189463)

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Record Information

Version

2.0

Created at

2022-09-04 05:56:48 UTC

Updated at

2022-09-04 05:56:48 UTC

NP-MRD ID

NP0189463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate

Description

14-(Acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]Octadecan-18-yl 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. 14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate is found in Xylocarpus moluccensis. 14-(Acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]Octadecan-18-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151518022D          

 46 51  0  0  0  0            999 V2000
    2.3330   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -3.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -3.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -1.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -0.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0598    2.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0450   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -0.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
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 45 46  1  0  0  0  0
M  END

     RDKit          3D

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 14 59  1  0
 14 60  1  0
 31 78  1  6
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  1
 37 87  1  0
 37 88  1  0
 41 89  1  1
 46 92  1  0
 44 91  1  0
 43 90  1  0
 12 57  1  0
M  END


  Mrv1533004151518022D          

 46 51  0  0  0  0            999 V2000
    2.3330   -4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -3.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -3.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546   -1.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -1.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -0.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -1.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    0.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    1.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4362    1.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    2.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9406    0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1667   -0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -1.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -0.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179    2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450   -0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614   -0.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423   -0.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  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
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
 32 43  1  0  0  0  0
  8 43  1  0  0  0  0
 27 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C2(O)C(OC(C)=O)C(C)(C)C(CC(=O)OC)C3(C)C4CCC5(C)C(CC(=O)OC5C5=COC=C5)C14OC23O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O12/c1-9-17(2)26(38)45-28-32-20(10-12-30(6)22(32)15-24(37)44-25(30)19-11-13-42-16-19)31(7)21(14-23(36)41-8)29(4,5)27(43-18(3)35)33(28,39)34(31,40)46-32/h11,13,16-17,20-22,25,27-28,39-40H,9-10,12,14-15H2,1-8H3

> <INCHI_KEY>
QOPYHRWNKNBRMM-UHFFFAOYSA-N

> <FORMULA>
C34H46O12

> <MOLECULAR_WEIGHT>
646.73

> <EXACT_MASS>
646.298926921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.76599005753945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.439467012666667

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.935364530211727

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.394258456256187

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8762686901926364

> <JCHEM_POLAR_SURFACE_AREA>
168.03

> <JCHEM_REFRACTIVITY>
156.74059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       4.355  -7.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.458  -6.468   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.094  -5.065   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.197  -3.813   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.626  -4.914   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.523  -6.166   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.262  -3.512   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.365  -2.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.317  -2.006   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.515  -3.320   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.698  -1.424   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.619  -2.523   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.872  -2.139   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.950  -3.238   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.284  -0.655   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.114   0.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.151   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.223  -0.655   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.157   1.253   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.765   2.743   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.280   3.148   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.814   2.065   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.112   4.638   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.597   5.044   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.622   0.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.845   2.296   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.097   0.812   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.721   2.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.252   2.297   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.075   0.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.813   2.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.320  -0.357   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.105  -1.682   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.645  -1.665   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.429  -2.990   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.399  -0.322   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.615   1.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.369   2.345   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.899   2.523   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.202   4.033   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.860   4.788   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.727   3.744   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.684  -0.719   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.480  -2.102   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.661  -0.744   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.132  -0.559   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10   11   45                                             
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26   27   45                                             
CONECT   26   25                                                            
CONECT   27   25   28   43                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   33   43                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
CONECT   43   32    8   27   44                                             
CONECT   44   43   45                                                       
CONECT   45   44    9   25   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
14-(Acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0,.0,.0,]octadecan-18-yl 2-methylbutanoic acid	Generator
14-(Acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₃₄H₄₆O₁₂

Average Mass

646.7300 Da

Monoisotopic Mass

646.29893 Da

IUPAC Name

14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate

Traditional Name

14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C2(O)C(OC(C)=O)C(C)(C)C(CC(=O)OC)C3(C)C4CCC5(C)C(CC(=O)OC5C5=COC=C5)C14OC23O

InChI Identifier

InChI=1S/C34H46O12/c1-9-17(2)26(38)45-28-32-20(10-12-30(6)22(32)15-24(37)44-25(30)19-11-13-42-16-19)31(7)21(14-23(36)41-8)29(4,5)27(43-18(3)35)33(28,39)34(31,40)46-32/h11,13,16-17,20-22,25,27-28,39-40H,9-10,12,14-15H2,1-8H3

InChI Key

QOPYHRWNKNBRMM-UHFFFAOYSA-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 moluccensis	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
Steroid lactone
12-hydroxysteroid
Hydroxysteroid
Steroid
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Fatty acyl
Pyran
Oxane
Monosaccharide
Methyl ester
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Heteroaromatic compound
Furan
Carboxylic acid ester
Hemiacetal
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
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	3.13	ALOGPS
logP	3.44	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	168.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	156.74 m³·mol⁻¹	ChemAxon
Polarizability	66.77 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

73226709

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate (NP0189463)

MOL for NP0189463 (14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate)

3D MOL for NP0189463 (14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate)

3D SDF for NP0189463 (14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate)

3D-SDF for NP0189463 (14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate)

PDB for NP0189463 (14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate)

3D PDB for NP0189463 (14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate)

SMILES for NP0189463 (14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate)

INCHI for NP0189463 (14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate)

Structure for NP0189463 (14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate)

3D Structure for NP0189463 (14-(acetyloxy)-6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylbutanoate)