NP-MRD: Showing NP-Card for (1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate (NP0158010)

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Record Information

Version

2.0

Created at

2022-09-02 15:31:28 UTC

Updated at

2022-09-02 15:31:28 UTC

NP-MRD ID

NP0158010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate

Description

Amotsangin G 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. Based on a literature review very few articles have been published on Amotsangin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217312D          

 46 51  0  0  1  0            999 V2000
   -0.9226    4.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    1.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3190    1.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8589    2.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    3.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    0.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3996    0.5215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0717    1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6154    2.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309022217312D          

 46 51  0  0  1  0            999 V2000
   -0.9226    4.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    3.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5088    1.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3190    1.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8589    2.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    3.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    0.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3996    0.5215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0717    1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.0532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7289   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    0.2088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3417   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816   -0.2892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0953    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441    0.9720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3538    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913    2.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.9883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6186    1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -1.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0071   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -0.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217    0.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    1.2189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4034    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909    2.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154    2.6756    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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14  9  1  6  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 14 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
 25 24  1  6  0  0  0
 23 25  1  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
  8 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  1  0  0  0
 17 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0158010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2[C@]3(C)C(CC(=O)[C@@]2(C)[C@@]24O[C@@H]2C[C@@H](C2=COC=C2)[C@]14C)C(C)(C)OC(=O)C[C@@H]3OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O11/c1-10-17(2)30(40)44-29-27(43-19(4)37)28-32(7)22(31(5,6)46-26(39)15-24(32)42-18(3)36)14-23(38)34(28,9)35-25(45-35)13-21(33(29,35)8)20-11-12-41-16-20/h11-12,16-17,21-22,24-25,27-29H,10,13-15H2,1-9H3/t17?,21-,22?,24-,25+,27-,28+,29-,32+,33+,34+,35+/m0/s1

> <INCHI_KEY>
ZZKHLLRHIFTRHS-AQRQDLJXSA-N

> <FORMULA>
C35H46O11

> <MOLECULAR_WEIGHT>
642.742

> <EXACT_MASS>
642.304012301

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.14480782014265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,11R,12R,14R,16R,17R,18R,19S)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0^{2,8}.0^{12,14}.0^{12,17}]nonadecan-18-yl 2-methylbutanoate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.953710972333331

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.78243547751697

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8588716737346473

> <JCHEM_POLAR_SURFACE_AREA>
147.94

> <JCHEM_REFRACTIVITY>
159.29950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,11R,12R,14R,16R,17R,18R,19S)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0^{2,8}.0^{12,14}.0^{12,17}]nonadecan-18-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.722   7.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.218   6.500   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.295   6.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.302   7.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.799   4.755   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.208   3.590   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.312   4.464   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.816   3.009   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.329   2.719   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.337   3.883   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.832   5.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.320   5.629   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.840   6.503   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.834   1.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.346   0.974   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.734   2.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.851  -0.481   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.843  -1.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.330  -1.356   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.323  -2.520   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.826   0.099   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.227  -1.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.313   0.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.505  -1.138   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.086  -0.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.178   0.341   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.269   1.814   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.661   3.042   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.200   3.012   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.705   4.467   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.477   5.396   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.214   4.516   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.809   1.845   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.155   3.239   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.303  -0.994   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.389  -2.086   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.480  -2.296   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.609  -0.178   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.786   1.352   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.240   1.856   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.700   2.443   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.169   2.275   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.353   3.581   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.076   4.941   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.704   6.435   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.615   4.994   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   33                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   21                                                  
CONECT   15   14   16   17   42                                             
CONECT   16   15                                                            
CONECT   17   15   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   33                                             
CONECT   24   23   25                                                       
CONECT   25   24   23   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    8   23   34                                             
CONECT   34   33                                                            
CONECT   35   17   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   15   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₁

Average Mass

642.7420 Da

Monoisotopic Mass

642.30401 Da

IUPAC Name

(1R,2R,3S,11R,12R,14R,16R,17R,18R,19S)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0^{2,8}.0^{12,14}.0^{12,17}]nonadecan-18-yl 2-methylbutanoate

Traditional Name

(1R,2R,3S,11R,12R,14R,16R,17R,18R,19S)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0^{2,8}.0^{12,14}.0^{12,17}]nonadecan-18-yl 2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H]2[C@]3(C)C(CC(=O)[C@@]2(C)[C@@]24O[C@@H]2C[C@@H](C2=COC=C2)[C@]14C)C(C)(C)OC(=O)C[C@@H]3OC(C)=O

InChI Identifier

InChI=1S/C35H46O11/c1-10-17(2)30(40)44-29-27(43-19(4)37)28-32(7)22(31(5,6)46-26(39)15-24(32)42-18(3)36)14-23(38)34(28,9)35-25(45-35)13-21(33(29,35)8)20-11-12-41-16-20/h11-12,16-17,21-22,24-25,27-29H,10,13-15H2,1-9H3/t17?,21-,22?,24-,25+,27-,28+,29-,32+,33+,34+,35+/m0/s1

InChI Key

ZZKHLLRHIFTRHS-AQRQDLJXSA-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

Not Available

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
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Caprolactone
Fatty acid ester
Oxepane
Fatty acyl
Pyran
Oxane
Heteroaromatic compound
Furan
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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
logP	4.16	ALOGPS
logP	3.95	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	17.78	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	147.94 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	159.3 m³·mol⁻¹	ChemAxon
Polarizability	66.14 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

C00038444

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

24769834

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,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate (NP0158010)

MOL for NP0158010 ((1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate)

3D MOL for NP0158010 ((1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate)

3D SDF for NP0158010 ((1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate)

3D-SDF for NP0158010 ((1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate)

PDB for NP0158010 ((1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate)

3D PDB for NP0158010 ((1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate)

SMILES for NP0158010 ((1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate)

INCHI for NP0158010 ((1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate)

Structure for NP0158010 ((1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate)

3D Structure for NP0158010 ((1r,2r,3s,11r,12r,14r,16s,17r,18r,19s)-3,19-bis(acetyloxy)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.0²,⁸.0¹²,¹⁴.0¹²,¹⁷]nonadecan-18-yl 2-methylbutanoate)