NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol (NP0242917)

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Record Information

Version

2.0

Created at

2022-09-07 03:21:18 UTC

Updated at

2022-09-07 03:21:18 UTC

NP-MRD ID

NP0242917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol

Description

Rubranoside 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. (2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol is found in Alnus firma, Alnus hirsuta, Alnus japonica and Alnus rubra. (2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol was first documented in 2010 (PMID: 20118587). Based on a literature review a small amount of articles have been published on Rubranoside B (PMID: 23512500) (PMID: 34313197).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205212D          

 33 35  0  0  1  0            999 V2000
    0.9868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -3.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1743   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -4.5079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1743   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -5.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5243   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -5.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6993   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -4.5079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5243   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 10 21  1  6  0  0  0
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 29 30  1  1  0  0  0
  5 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
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   -2.1473   -2.2164   -2.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495   -3.1629   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -4.1489   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -4.1975   -1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -5.1674   -1.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407   -3.2707   -2.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6583   -3.3467   -2.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4693   -2.2982   -2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    1.7004   -0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445    1.8247    0.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3591    2.5416   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723    3.7765   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    4.6606    0.4488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2983    4.9936    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    3.9449    1.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0004   -2.0377   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -0.3031   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997   -1.5504   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6397   -1.8449    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.0137   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838    0.4350    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -0.2444   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    0.9302   -2.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377    0.4851   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -1.5671   -3.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -0.9359   -4.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -3.1810   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -4.8774   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0118   -2.6668   -3.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072205212D          

 33 35  0  0  1  0            999 V2000
    0.9868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7618   -3.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.1743    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1743   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -4.5079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1743   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -5.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5243   -6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -5.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6993   -5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -4.5079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5243   -3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CO[C@@H](O[C@H](CCCCC2=CC=C(O)C(O)=C2)CCC2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c25-17-9-6-14(11-19(17)27)3-1-2-4-16(8-5-15-7-10-18(26)20(28)12-15)33-24-23(31)22(30)21(29)13-32-24/h6-7,9-12,16,21-31H,1-5,8,13H2/t16-,21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
PVCSOVFCVIEUFH-IGCYBFCNSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.511

> <EXACT_MASS>
464.20463261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.39280072564988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
2.990971315666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.811781055159654

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.210799120376189

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806191237044

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
119.44510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol

> <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  O   UNK     0       1.842  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.382  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.152  -1.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.692  -1.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.462  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.772  -4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.312  -4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.082  -5.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.622  -5.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.392  -4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.622  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.392  -1.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.622  -0.413   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.392   0.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.932   0.921   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.702   2.255   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.702  -0.413   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.242  -0.413   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.932  -1.746   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.392  -7.081   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.622  -8.415   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.392  -9.748   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.622 -11.082   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.082 -11.082   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.312 -12.416   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.312  -9.748   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.772  -9.748   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.082  -8.415   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.312  -7.081   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.692  -4.414   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.152  -4.414   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.382  -5.747   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21   10   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31    5   32                                                       
CONECT   32   31    2   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₉

Average Mass

464.5110 Da

Monoisotopic Mass

464.20463 Da

IUPAC Name

(2S,3R,4S,5R)-2-{[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5R)-2-{[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

O[C@@H]1CO[C@@H](O[C@H](CCCCC2=CC=C(O)C(O)=C2)CCC2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C24H32O9/c25-17-9-6-14(11-19(17)27)3-1-2-4-16(8-5-15-7-10-18(26)20(28)12-15)33-24-23(31)22(30)21(29)13-32-24/h6-7,9-12,16,21-31H,1-5,8,13H2/t16-,21-,22+,23-,24+/m1/s1

InChI Key

PVCSOVFCVIEUFH-IGCYBFCNSA-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
Alnus firma	LOTUS Database	35616633
Alnus hirsuta	LOTUS Database	35616633
Alnus japonica	LOTUS Database	35616633
Alnus rubra	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
Glycosyl compound
O-glycosyl compound
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen 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	2.99	ChemAxon
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	119.45 m³·mol⁻¹	ChemAxon
Polarizability	49.39 Å³	ChemAxon
Number of Rings	3	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

Not Available

Chemspider ID

22912855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24011643

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Novakovic M, Stankovic M, Vuckovic I, Todorovic N, Trifunovic S, Tesevic V, Vajs V, Milosavljevic S: Diarylheptanoids from Alnus glutinosa bark and their chemoprotective effect on human lymphocytes DNA. Planta Med. 2013 Apr;79(6):499-505. doi: 10.1055/s-0032-1328301. Epub 2013 Mar 19. [PubMed:23512500 ]
Park D, Kim HJ, Jung SY, Yook CS, Jin C, Lee YS: A new diarylheptanoid glycoside from the stem bark of Alnus hirsuta and protective effects of diarylheptanoid derivatives in human HepG2 cells. Chem Pharm Bull (Tokyo). 2010 Feb;58(2):238-41. doi: 10.1248/cpb.58.238. [PubMed:20118587 ]
da Cunha LNOL, Tizziani T, Souza GB, Moreira MA, Neto JSS, Dos Santos CVD, de Carvalho MG, Dalmarco EM, Turqueti LB, Scotti MT, Scotti L, de Assis FF, Braga AL, Sandjo LP: Natural Products with Tandem Anti-inflammatory, Immunomodulatory and Anti-SARS-CoV/2 Effects: A Drug Discovery Perspective against SARS-CoV-2. Curr Med Chem. 2022;29(14):2530-2564. doi: 10.2174/0929867328666210726094955. [PubMed:34313197 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol (NP0242917)

MOL for NP0242917 ((2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0242917 ((2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0242917 ((2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0242917 ((2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol)

PDB for NP0242917 ((2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0242917 ((2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0242917 ((2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0242917 ((2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol)

Structure for NP0242917 ((2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0242917 ((2s,3r,4s,5r)-2-{[(3r)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy}oxane-3,4,5-triol)