NP-MRD: Showing NP-Card for (5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one (NP0148005)

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Record Information

Version

2.0

Created at

2022-09-02 03:42:04 UTC

Updated at

2022-09-02 03:42:04 UTC

NP-MRD ID

NP0148005

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one

Description

CHEMBL2368676 belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. (5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one is found in Betula pendula. Based on a literature review very few articles have been published on CHEMBL2368676.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205422D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022205422D          

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    0.6527   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    0.6887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    0.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676    1.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7777    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    2.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.7155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2079    3.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266    3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825    2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9719    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5034    1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    2.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3581    1.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    2.2478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6975    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.0918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9227    2.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    1.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4628    1.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 13 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  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  6  0  0  0
 26 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0148005

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@@H](CCC3=CC=C(O)C=C3)CC(=O)CCC3=CC=C(O)C=C3)[C@H](O)[C@H](O)[C@H]2O)OCC1(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O13/c30-18-7-1-16(2-8-18)5-11-20(32)13-21(12-6-17-3-9-19(31)10-4-17)41-27-25(35)24(34)23(33)22(42-27)14-39-28-26(36)29(37,38)15-40-28/h1-4,7-10,21-28,30-31,33-38H,5-6,11-15H2/t21-,22+,23-,24+,25+,26-,27+,28+/m0/s1

> <INCHI_KEY>
HVNMLWSTCLPHGM-IODGDAPUSA-N

> <FORMULA>
C29H38O13

> <MOLECULAR_WEIGHT>
594.61

> <EXACT_MASS>
594.231241284

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.765965193717825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-1,7-bis(4-hydroxyphenyl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3S)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.244606948333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.99240100540274

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.353301316533006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486681924714963

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
143.88880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-1,7-bis(4-hydroxyphenyl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3S)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.310  -3.662   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.814  -2.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.327  -1.916   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.847  -2.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.855  -3.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.367  -3.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.871  -2.207   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -11.384  -1.916   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.863  -1.043   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.351  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.806  -1.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.294  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.210  -2.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.722  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.227  -4.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.739  -4.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.243  -6.281   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.235  -7.445   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.739  -8.901   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.722  -7.154   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.218  -5.699   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.714  -0.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.210   1.285   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.302   1.577   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.806   3.032   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.318   3.323   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.822   4.778   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335   5.069   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.988   6.463   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.516   6.273   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.807   4.761   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.281   5.208   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.406   3.342   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.459   4.017   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.269   2.488   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.798   4.196   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.302   5.651   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.714   3.905   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.722   5.069   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.218   2.450   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.731   2.159   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   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   13   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   29   36                                                  
CONECT   36   35                                                            
CONECT   37   26   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   24   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₁₃

Average Mass

594.6100 Da

Monoisotopic Mass

594.23124 Da

IUPAC Name

(5S)-1,7-bis(4-hydroxyphenyl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3S)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one

Traditional Name

(5S)-1,7-bis(4-hydroxyphenyl)-5-{[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3S)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@@H](CCC3=CC=C(O)C=C3)CC(=O)CCC3=CC=C(O)C=C3)[C@H](O)[C@H](O)[C@H]2O)OCC1(O)O

InChI Identifier

InChI=1S/C29H38O13/c30-18-7-1-16(2-8-18)5-11-20(32)13-21(12-6-17-3-9-19(31)10-4-17)41-27-25(35)24(34)23(33)22(42-27)14-39-28-26(36)29(37,38)15-40-28/h1-4,7-10,21-28,30-31,33-38H,5-6,11-15H2/t21-,22+,23-,24+,25+,26-,27+,28+/m0/s1

InChI Key

HVNMLWSTCLPHGM-IODGDAPUSA-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
Betula pendula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Bis-desmethoxycurcumin
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Oxolane
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carbonyl hydrate
Acetal
Polyol
Organooxygen compound
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	0.35	ALOGPS
logP	1.24	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	143.89 m³·mol⁻¹	ChemAxon
Polarizability	59.77 Å³	ChemAxon
Number of Rings	4	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

Not Available

Chemspider ID

30845456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73351444

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one (NP0148005)

MOL for NP0148005 ((5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one)

3D MOL for NP0148005 ((5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one)

3D SDF for NP0148005 ((5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one)

3D-SDF for NP0148005 ((5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one)

PDB for NP0148005 ((5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one)

3D PDB for NP0148005 ((5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one)

SMILES for NP0148005 ((5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one)

INCHI for NP0148005 ((5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one)

Structure for NP0148005 ((5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one)

3D Structure for NP0148005 ((5s)-1,7-bis(4-hydroxyphenyl)-5-{[(2r,3r,4r,5r,6r)-3,4,5-trihydroxy-6-({[(2r,3s)-3,4,4-trihydroxyoxolan-2-yl]oxy}methyl)oxan-2-yl]oxy}heptan-3-one)