NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate (NP0324142)

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Record Information

Version

2.0

Created at

2022-09-12 04:01:38 UTC

Updated at

2022-09-12 04:01:39 UTC

NP-MRD ID

NP0324142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate

Description

CHEMBL501420 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. (1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate is found in Melia azedarach. Based on a literature review very few articles have been published on CHEMBL501420.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206012D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122206012D          

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    1.0992   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -2.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -2.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.6364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8008   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.5485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1256   -0.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797   -0.0136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6870    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.2901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6851    0.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5359    1.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    0.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    2.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -0.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1880    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -0.2078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6034   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -1.1280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4967   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4637   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200   -1.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2223   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182   -2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8448   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1327   -2.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -1.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -3.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -1.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3554   -1.9129    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  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  1  0  0  0
 14 15  2  0  0  0  0
 16 12  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  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
 37 43  1  0  0  0  0
  8 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0324142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(C)=C23)C2=COC=C2)[C@H](OC(C)=O)[C@H]2[C@](C)(C=O)[C@H](O)C[C@H](OC(=O)C(\C)=C\C)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30-34(7,23(33(25,29)6)13-26(38)40-8)27-18(3)21(12-22(27)43-30)20-10-11-41-15-20/h9-11,15-16,21-25,28-30,37H,12-14H2,1-8H3/b17-9+/t21-,22-,23+,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1

> <INCHI_KEY>
JOVDKZRXWAATEG-HLIKQWNHSA-N

> <FORMULA>
C34H44O10

> <MOLECULAR_WEIGHT>
612.716

> <EXACT_MASS>
612.293447617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.141952207317104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,7S,8R,9S,10R,13R,15R)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadec-11-en-7-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
3.1099851963333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.452291664068689

> <JCHEM_PKA_STRONGEST_BASIC>
-2.859477269405815

> <JCHEM_POLAR_SURFACE_AREA>
138.57

> <JCHEM_REFRACTIVITY>
158.61390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,7S,8R,9S,10R,13R,15R)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadec-11-en-7-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       1.436  -9.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.158  -8.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.330  -7.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.781  -7.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.052  -5.568   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.601  -5.052   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.224  -4.569   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.946  -3.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.495  -2.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.216  -1.024   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.235  -0.508   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.389  -0.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.149   1.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.202   0.956   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.241   0.419   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.840  -0.542   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.012   0.457   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.734   1.972   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.283   2.488   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.110   1.489   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.004   4.002   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.463  -0.059   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.818   0.674   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.933  -0.388   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.460  -0.591   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.738  -2.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.127  -2.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.406  -4.285   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.932  -4.488   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.597  -3.099   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.482  -2.038   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.384  -2.839   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.181  -4.365   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.268  -1.777   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.742  -1.574   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.177  -3.051   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.569  -2.572   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.848  -4.087   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.299  -4.603   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.471  -3.604   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.577  -6.118   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.405  -7.116   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.118  -2.056   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.397  -3.571   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   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   16                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   12   17   43                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   35                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27                                                       
CONECT   32   26   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   24   35                                                  
CONECT   35   34   22   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   37    8   16   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₄O₁₀

Average Mass

612.7160 Da

Monoisotopic Mass

612.29345 Da

IUPAC Name

(1S,2R,3R,4S,5R,7S,8R,9S,10R,13R,15R)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadec-11-en-7-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(C)=C23)C2=COC=C2)[C@H](OC(C)=O)[C@H]2[C@](C)(C=O)[C@H](O)C[C@H](OC(=O)C(\C)=C\C)[C@]12C

InChI Identifier

InChI=1S/C34H44O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30-34(7,23(33(25,29)6)13-26(38)40-8)27-18(3)21(12-22(27)43-30)20-10-11-41-15-20/h9-11,15-16,21-25,28-30,37H,12-14H2,1-8H3/b17-9+/t21-,22-,23+,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1

InChI Key

JOVDKZRXWAATEG-HLIKQWNHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Naphthofuran
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Cyclic alcohol
Furan
Tetrahydrofuran
Heteroaromatic compound
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aldehyde
Organic oxygen compound
Carbonyl group
Alcohol
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	3.11	ChemAxon
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.57 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	158.61 m³·mol⁻¹	ChemAxon
Polarizability	63.14 Å³	ChemAxon
Number of Rings	5	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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

24710808

KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

44584372

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate (NP0324142)

MOL for NP0324142 ((1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0324142 ((1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0324142 ((1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0324142 ((1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate)

PDB for NP0324142 ((1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0324142 ((1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0324142 ((1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0324142 ((1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate)

Structure for NP0324142 ((1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0324142 ((1s,2r,3r,4s,5r,7s,8r,9s,10r,13r,15r)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.0³,⁸.0¹¹,¹⁵]hexadec-11-en-7-yl (2e)-2-methylbut-2-enoate)