NP-MRD: Showing NP-Card for 2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol (NP0244235)

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Record Information

Version

2.0

Created at

2022-09-07 04:58:47 UTC

Updated at

2022-09-07 04:58:47 UTC

NP-MRD ID

NP0244235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol

Description

Blepharocalyxin B belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol is found in Alpinia roxburghii. 2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol was first documented in 1998 (PMID: 9586575). Based on a literature review very few articles have been published on Blepharocalyxin B (PMID: 11379774).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206582D          

 65 71  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  1  0  0  0
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 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
  8 23  1  0  0  0  0
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M  END

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
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 45101  1  0
M  END


  Mrv1652309072206582D          

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M  END
> <DATABASE_ID>
NP0244235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C([C@H](\C=C\C[C@@H](O)CCC2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=C1C(=O)[C@@H]1[C@@H](C[C@H](CCC2=CC=C(O)C=C2)O[C@H]1C1=CC=C(O)C=C1)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C54H54O11/c1-64-48-32-47(61)50(46(36-15-26-43(59)27-16-36)4-2-3-39(55)19-6-34-9-22-41(57)23-10-34)53(63)51(48)52(62)49-38(14-5-33-7-20-40(56)21-8-33)31-45(30-13-35-11-24-42(58)25-12-35)65-54(49)37-17-28-44(60)29-18-37/h2,4-5,7-12,14-18,20-29,32,38-39,45-46,49,54-61,63H,3,6,13,19,30-31H2,1H3/b4-2+,14-5+/t38-,39-,45+,46-,49+,54+/m1/s1

> <INCHI_KEY>
ZSUGETUQFKRFKC-RJXDCVLGSA-N

> <FORMULA>
C54H54O11

> <MOLECULAR_WEIGHT>
879.015

> <EXACT_MASS>
878.366612559

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
96.41047613747281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2R,3R,4S,6S)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol

> <JCHEM_LOGP>
11.239015960999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.904401836117716

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6289603378796444

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7132044010494614

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
253.04369999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2R,3R,4S,6S)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol

> <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      -5.303   2.702   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.969   1.932   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.969   0.392   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.303  -0.378   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.303  -1.918   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.636  -2.688   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.969  -2.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.969  -4.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.303  -4.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.303  -6.538   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.636  -7.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.636  -8.848   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.303  -9.618   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.970  -9.618   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.970 -11.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.304 -11.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.304 -13.468   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.637 -14.238   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.971 -13.468   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.305 -14.238   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.971 -11.928   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.637 -11.158   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.635  -4.998   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.302  -4.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.032  -4.998   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.032  -6.538   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.063  -7.683   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.302  -7.308   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.635  -6.538   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.635  -1.918   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.009  -3.325   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.635  -0.378   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.605   0.766   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.510   2.012   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.073   0.927   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.173   0.022   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.012  -1.510   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.258  -2.415   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.097  -3.946   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.343  -4.851   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.182  -6.383   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.775  -7.009   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.614  -8.541   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.529  -6.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.690  -4.573   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.580   0.648   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.741   2.180   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.147   2.806   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.393   1.901   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.800   2.528   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.961   4.059   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.368   4.685   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.614   3.780   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.021   4.407   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.453   2.249   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.046   1.622   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.495   3.085   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       0.088   2.459   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.158   3.364   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.565   2.738   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.811   3.643   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.650   5.174   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.896   6.080   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.243   5.801   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.997   4.896   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   32                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   30                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23    8   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30    7   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    3   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   58                                                  
CONECT   36   35   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   39                                                       
CONECT   46   36   47                                                       
CONECT   47   46   48   57                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   50                                                       
CONECT   57   47   58                                                       
CONECT   58   57   35   59                                                  
CONECT   59   58   60   65                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   59                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₅₄O₁₁

Average Mass

879.0150 Da

Monoisotopic Mass

878.36661 Da

IUPAC Name

2-[(1R,2E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2R,3R,4S,6S)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C([C@H](\C=C\C[C@@H](O)CCC2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=C1C(=O)[C@@H]1[C@@H](C[C@H](CCC2=CC=C(O)C=C2)O[C@H]1C1=CC=C(O)C=C1)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C54H54O11/c1-64-48-32-47(61)50(46(36-15-26-43(59)27-16-36)4-2-3-39(55)19-6-34-9-22-41(57)23-10-34)53(63)51(48)52(62)49-38(14-5-33-7-20-40(56)21-8-33)31-45(30-13-35-11-24-42(58)25-12-35)65-54(49)37-17-28-44(60)29-18-37/h2,4-5,7-12,14-18,20-29,32,38-39,45-46,49,54-61,63H,3,6,13,19,30-31H2,1H3/b4-2+,14-5+/t38-,39-,45+,46-,49+,54+/m1/s1

InChI Key

ZSUGETUQFKRFKC-RJXDCVLGSA-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
Alpinia roxburghii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Diphenylmethane
Alkyl-phenylketone
Methoxyphenol
Fatty alcohol
Phenylketone
Phenol ether
Resorcinol
Styrene
Aryl ketone
Aryl alkyl ketone
Anisole
Methoxybenzene
Benzoyl
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acyl
Oxane
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Secondary alcohol
Ketone
Ether
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	11.24	ChemAxon
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	253.04 m³·mol⁻¹	ChemAxon
Polarizability	96.41 Å³	ChemAxon
Number of Rings	7	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

C00014580

Chemspider ID

8852466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10677118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ali MS, Banskota AH, Tezuka Y, Saiki I, Kadota S: Antiproliferative activity of diarylheptanoids from the seeds of Alpinia blepharocalyx. Biol Pharm Bull. 2001 May;24(5):525-8. doi: 10.1248/bpb.24.525. [PubMed:11379774 ]
Prasain JK, Tezuka Y, Hase K, Basnet P, Dong H, Namba T, Kadota S: Inhibitory effect of diarylheptanoids on nitric oxide production in activated murine macrophages. Biol Pharm Bull. 1998 Apr;21(4):371-4. doi: 10.1248/bpb.21.371. [PubMed:9586575 ]
LOTUS database [Link]

Showing NP-Card for 2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol (NP0244235)

MOL for NP0244235 (2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol)

3D MOL for NP0244235 (2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol)

3D SDF for NP0244235 (2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol)

3D-SDF for NP0244235 (2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol)

PDB for NP0244235 (2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol)

3D PDB for NP0244235 (2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol)

SMILES for NP0244235 (2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol)

INCHI for NP0244235 (2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol)

Structure for NP0244235 (2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol)

3D Structure for NP0244235 (2-[(1r,2e,5s)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-en-1-yl]-4-[(2r,3r,4s,6s)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-[2-(4-hydroxyphenyl)ethyl]oxane-3-carbonyl]-5-methoxybenzene-1,3-diol)