NP-MRD: Showing NP-Card for 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate (NP0317590)

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Record Information

Version

2.0

Created at

2022-09-11 17:33:56 UTC

Updated at

2022-09-11 17:33:56 UTC

NP-MRD ID

NP0317590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate

Description

12-(Acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecan-14-yl 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. 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate is found in Azadirachta indica. Based on a literature review very few articles have been published on 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]Dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]Pentadecan-14-yl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219332D          

 45 52  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112219332D          

 45 52  0  0  0  0            999 V2000
   -2.9338    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -0.6758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233   -1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865    0.3487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    2.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    2.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    0.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    1.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525    1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    2.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    3.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    4.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    5.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    3.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811    4.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    5.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    5.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    6.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    6.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470    5.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896    3.6108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 44  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1CC(OC(C)=O)C2(CO)COC3C2C11COC(O)C1C(C)(C3O)C12OC1(C)C1CC2OC2OC=CC12O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O13/c1-6-14(2)24(36)43-18-10-17(42-15(3)34)29(11-33)12-40-20-21(29)30(18)13-41-25(37)22(30)27(4,23(20)35)32-19-9-16(28(32,5)45-32)31(38)7-8-39-26(31)44-19/h6-8,16-23,25-26,33,35,37-38H,9-13H2,1-5H3

> <INCHI_KEY>
GKFAUBPADHAMOG-UHFFFAOYSA-N

> <FORMULA>
C32H42O13

> <MOLECULAR_WEIGHT>
634.675

> <EXACT_MASS>
634.262541412

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.92977762830772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecan-14-yl 2-methylbut-2-enoate

> <JCHEM_LOGP>
-0.9130814670000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.493461387594547

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.894903217923316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8230084308284598

> <JCHEM_POLAR_SURFACE_AREA>
182.96999999999997

> <JCHEM_REFRACTIVITY>
150.41580000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecan-14-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.476   1.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.936   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.154   0.008   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.912  -1.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.614   0.022   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.832  -1.304   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.857   1.363   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.839   1.225   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.466   0.051   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.006   0.065   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.788  -1.262   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.030  -2.602   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.813  -3.929   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.490  -2.617   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.763   1.406   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.824   0.290   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.322   0.651   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.423   2.237   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.248   3.767   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.739   4.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.981   2.732   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.441   2.718   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.421   1.564   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.991   2.177   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.845   3.710   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.999   4.730   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.659   4.044   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.416   5.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.036   5.898   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.670   6.904   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.166   6.538   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.735   8.017   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.241   8.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.529   9.543   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.020   8.592   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.136   7.043   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.711   8.329   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.234   9.794   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.194  10.998   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.344  12.283   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.140  11.872   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.208  10.334   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.530  11.122   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.956   5.399   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.714   6.740   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   22                                                  
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   18   21                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   44                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21    8   23   27                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   22   28                                                  
CONECT   28   27   29   30   44                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   36                                             
CONECT   31   30   32                                                       
CONECT   32   31   30   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   34   43                                             
CONECT   43   42                                                            
CONECT   44   28   20   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Value	Source
12-(Acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0,.0,]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0,.0,]pentadecan-14-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₂H₄₂O₁₃

Average Mass

634.6750 Da

Monoisotopic Mass

634.26254 Da

IUPAC Name

12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0^{2,6}.0^{9,11}]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0^{1,5}.0^{11,15}]pentadecan-14-yl 2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CC(OC(C)=O)C2(CO)COC3C2C11COC(O)C1C(C)(C3O)C12OC1(C)C1CC2OC2OC=CC12O

InChI Identifier

InChI=1S/C32H42O13/c1-6-14(2)24(36)43-18-10-17(42-15(3)34)29(11-33)12-40-20-21(29)30(18)13-41-25(37)22(30)27(4,23(20)35)32-19-9-16(28(32,5)45-32)31(38)7-8-39-26(31)44-19/h6-8,16-23,25-26,33,35,37-38H,9-13H2,1-5H3

InChI Key

GKFAUBPADHAMOG-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
Azadirachta indica	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
Furopyran
Fatty acid ester
Oxepane
Dicarboxylic acid or derivatives
Oxane
Pyran
Fatty acyl
Tetrahydrofuran
Tertiary alcohol
Dihydrofuran
Furan
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Acetal
Oxirane
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.91	ChemAxon
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	182.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.42 m³·mol⁻¹	ChemAxon
Polarizability	63.93 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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

73804953

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate (NP0317590)

MOL for NP0317590 (12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate)

3D MOL for NP0317590 (12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate)

3D SDF for NP0317590 (12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate)

3D-SDF for NP0317590 (12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate)

PDB for NP0317590 (12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate)

3D PDB for NP0317590 (12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate)

SMILES for NP0317590 (12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate)

INCHI for NP0317590 (12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate)

Structure for NP0317590 (12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate)

3D Structure for NP0317590 (12-(acetyloxy)-4,7-dihydroxy-6-{2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.0²,⁶.0⁹,¹¹]dodec-3-en-9-yl}-11-(hydroxymethyl)-6-methyl-3,9-dioxatetracyclo[6.6.1.0¹,⁵.0¹¹,¹⁵]pentadecan-14-yl 2-methylbut-2-enoate)