NP-MRD: Showing NP-Card for methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate (NP0164614)

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Record Information

Version

2.0

Created at

2022-09-02 23:32:07 UTC

Updated at

2022-09-02 23:32:07 UTC

NP-MRD ID

NP0164614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate

Description

Haperforine E belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate is found in Harrisonia perforata. methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate was first documented in 2000 (PMID: 10924191). Based on a literature review very few articles have been published on Haperforine E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201322D          

 35 39  0  0  1  0            999 V2000
    0.3314   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -0.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    0.3383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7182    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    0.1826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3203    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093    0.2406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0761    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -1.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -1.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.5753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8005   -1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -1.1144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5837   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -0.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -2.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -0.3084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1223   -0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728    0.2119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7701   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    0.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    1.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  2  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
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    3.3570    1.5213    0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998    1.9135    1.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    2.6053    2.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    1.5081    2.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9986    0.4056    1.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4484    0.7982    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    1.0164    0.0378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3110    1.7272   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0804   -1.1854   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -2.7586   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3657    0.5197   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408   -2.4630    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4772   -2.7218   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9591    1.8900    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
M  END


  Mrv1652309032201322D          

 35 39  0  0  1  0            999 V2000
    0.3314   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8853    0.1826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@H]1O[C@]23CC(=O)O[C@@H](C4=COC=C4)[C@]2(C)CC[C@@H](C3=C)[C@]1(C)[C@@H]1CC(=O)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O8/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-19(12-20(28)31-6)26(17,5)18-11-21(29)35-24(18,2)3/h8,10,14,17-19,23H,1,7,9,11-13H2,2-6H3/t17-,18+,19-,23-,25-,26+,27-/m0/s1

> <INCHI_KEY>
MACBKLYSZCNSHQ-YYQVWOPKSA-N

> <FORMULA>
C27H34O8

> <MOLECULAR_WEIGHT>
486.561

> <EXACT_MASS>
486.225368055

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.18346277829284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,5R,6S,9R,10R,11S)-10-[(3S)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0^{1,6}]tridecan-11-yl]acetate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.0449544749999995

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869576011901005

> <JCHEM_POLAR_SURFACE_AREA>
101.27000000000002

> <JCHEM_REFRACTIVITY>
122.5633

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,5R,6S,9R,10R,11S)-10-[(3S)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0^{1,6}]tridecan-11-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.619  -1.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.552  -0.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.426   0.632   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.341   1.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.912   1.819   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.519   0.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.331   1.649   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.057   0.449   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.742   1.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.029   3.193   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.106   4.294   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.485   3.609   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.260   2.085   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.898  -0.836   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.218  -2.228   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.071  -3.510   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.658  -2.318   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.661  -1.074   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.494  -2.288   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.113  -2.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.090  -3.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.609  -3.020   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.152  -1.579   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.586  -4.211   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.105  -3.960   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.621  -0.576   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.095  -1.021   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.816   0.396   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.304  -0.001   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.141   1.292   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.678   1.375   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.170   2.488   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.733   1.933   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.017   3.297   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.196   2.027   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    2    6   19                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   20    3   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   28   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₈

Average Mass

486.5610 Da

Monoisotopic Mass

486.22537 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@H]1O[C@]23CC(=O)O[C@@H](C4=COC=C4)[C@]2(C)CC[C@@H](C3=C)[C@]1(C)[C@@H]1CC(=O)OC1(C)C

InChI Identifier

InChI=1S/C27H34O8/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-19(12-20(28)31-6)26(17,5)18-11-21(29)35-24(18,2)3/h8,10,14,17-19,23H,1,7,9,11-13H2,2-6H3/t17-,18+,19-,23-,25-,26+,27-/m0/s1

InChI Key

MACBKLYSZCNSHQ-YYQVWOPKSA-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
Harrisonia perforata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Gamma butyrolactone
Oxane
Furan
Heteroaromatic compound
Methyl ester
Oxolane
Carboxylic acid ester
Lactone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	4.12	ALOGPS
logS	-4.3	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00046763

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

102007778

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Khuong-Huu Q, Chiaroni A, Riche C, Nguyen-Ngoc H, Nguyen-Viet K, Khuong-Huu F: New rearranged limonoids from Harrisonia perforata. J Nat Prod. 2000 Jul;63(7):1015-8. doi: 10.1021/np990598s. [PubMed:10924191 ]
LOTUS database [Link]

Showing NP-Card for methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate (NP0164614)

MOL for NP0164614 (methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate)

3D MOL for NP0164614 (methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate)

3D SDF for NP0164614 (methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate)

3D-SDF for NP0164614 (methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate)

PDB for NP0164614 (methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate)

3D PDB for NP0164614 (methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate)

SMILES for NP0164614 (methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate)

INCHI for NP0164614 (methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate)

Structure for NP0164614 (methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate)

3D Structure for NP0164614 (methyl 2-[(1s,5s,6s,9r,10r,11s)-10-[(3s)-2,2-dimethyl-5-oxooxolan-3-yl]-5-(furan-3-yl)-6,10-dimethyl-13-methylidene-3-oxo-4,12-dioxatricyclo[7.3.1.0¹,⁶]tridecan-11-yl]acetate)