NP-MRD: Showing NP-Card for adunctin e (NP0245954)

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Record Information

Version

2.0

Created at

2022-09-07 07:13:45 UTC

Updated at

2022-09-07 07:13:45 UTC

NP-MRD ID

NP0245954

Secondary Accession Numbers

None

Natural Product Identification

Common Name

adunctin e

Description

Adunctin e belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, adunctin e is considered to be a flavonoid. adunctin e is found in Etlingera littoralis, Piper aduncum and Piper hostmannianum. adunctin e was first documented in 2007 (PMID: 17397884). Based on a literature review very few articles have been published on Adunctin e (PMID: 25860504).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209132D          

 31 34  0  0  1  0            999 V2000
    3.1956   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941    4.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2243   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2401    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    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
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
  3 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
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 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 29  1  6  0  0  0
 27 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  6  0  0  0
 18 31  1  0  0  0  0
M  END

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
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    0.0251   -1.2804   -3.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1441   -2.7382   -0.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1815   -1.5941    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -1.6553    1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8656   -1.3334    2.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0091   -0.9652    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6830   -0.0895   -1.2671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3597    1.3502   -1.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6015    2.2018   -2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    1.8058   -3.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    2.2010   -2.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.0114    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    1.5317    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    0.0233    0.5837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5847   -0.3600   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.4399    1.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -0.6583    0.0620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0040   -0.3556    0.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.6391   -5.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1955   -2.4128   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -3.1378   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -3.2296    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1892    1.4147   -3.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19  3  1  0
 21 20  1  0
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  4 35  1  0
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M  END


  Mrv1652309072209132D          

 31 34  0  0  1  0            999 V2000
    3.1956   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1113    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941    4.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2243   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4595    1.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2401    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686    1.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
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 22 24  1  0  0  0  0
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 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245954

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C2=C1[C@H]1[C@@H](O2)[C@@](C)(O)CC[C@@H]1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-9,14-15,17,21,25,28-29H,10-13H2,1-4H3/t17-,21+,25-,26+/m1/s1

> <INCHI_KEY>
OQZVJZANQOAJDB-DHGXCEOKSA-N

> <FORMULA>
C26H32O5

> <MOLECULAR_WEIGHT>
424.537

> <EXACT_MASS>
424.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.991090706245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,9R,10S,13R)-5,10-dihydroxy-3-methoxy-10-methyl-13-(propan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-6-yl]-3-phenylpropan-1-one

> <JCHEM_LOGP>
5.389975400000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.016750044396264

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.362569834383633

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2286107564216806

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
119.9117

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,9R,10S,13R)-5,10-dihydroxy-13-isopropyl-3-methoxy-10-methyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-6-yl]-3-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.965  -3.304   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.935  -2.159   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.899   1.410   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.838   3.699   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.808   4.844   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.344   4.019   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.820   5.484   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.327   5.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.803   7.269   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.309   7.589   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.339   6.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.864   4.980   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.357   4.660   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.285  -2.159   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.792  -2.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.255  -3.304   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.448   3.051   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.435   3.662   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.610   2.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    7   19   31                                                  
CONECT   19   18    3   20                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   20   31                                                  
CONECT   31   30   18                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₅

Average Mass

424.5370 Da

Monoisotopic Mass

424.22497 Da

IUPAC Name

1-[(1S,9R,10S,13R)-5,10-dihydroxy-3-methoxy-10-methyl-13-(propan-2-yl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-6-yl]-3-phenylpropan-1-one

Traditional Name

1-[(1S,9R,10S,13R)-5,10-dihydroxy-13-isopropyl-3-methoxy-10-methyl-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5-trien-6-yl]-3-phenylpropan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C2=C1[C@H]1[C@@H](O2)[C@@](C)(O)CC[C@@H]1C(C)C

InChI Identifier

InChI=1S/C26H32O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-9,14-15,17,21,25,28-29H,10-13H2,1-4H3/t17-,21+,25-,26+/m1/s1

InChI Key

OQZVJZANQOAJDB-DHGXCEOKSA-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
Etlingera littoralis	LOTUS Database	35616633
Piper aduncum	LOTUS Database	35616633
Piper hostmannianum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Butyrophenone
Aromatic monoterpenoid
Monoterpenoid
P-menthane monoterpenoid
Coumaran
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120509 )

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	5.39	ChemAxon
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.91 m³·mol⁻¹	ChemAxon
Polarizability	46.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

C00008115

Chemspider ID

24846087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607690

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Portet B, Fabre N, Roumy V, Gornitzka H, Bourdy G, Chevalley S, Sauvain M, Valentin A, Moulis C: Activity-guided isolation of antiplasmodial dihydrochalcones and flavanones from Piper hostmannianum var. berbicense. Phytochemistry. 2007 May;68(9):1312-20. doi: 10.1016/j.phytochem.2007.02.006. Epub 2007 Mar 29. [PubMed:17397884 ]
Dethe DH, Dherange BD: Enantioselective total syntheses of (+)-hostmanin A, (-)-linderol A, (+)-methyllinderatin and structural reassignment of adunctin E. J Org Chem. 2015 May 1;80(9):4526-31. doi: 10.1021/acs.joc.5b00331. Epub 2015 Apr 17. [PubMed:25860504 ]
LOTUS database [Link]

Showing NP-Card for adunctin e (NP0245954)

MOL for NP0245954 (adunctin e)

3D MOL for NP0245954 (adunctin e)

3D SDF for NP0245954 (adunctin e)

3D-SDF for NP0245954 (adunctin e)

PDB for NP0245954 (adunctin e)

3D PDB for NP0245954 (adunctin e)

SMILES for NP0245954 (adunctin e)

INCHI for NP0245954 (adunctin e)

Structure for NP0245954 (adunctin e)

3D Structure for NP0245954 (adunctin e)