NP-MRD: Showing NP-Card for Arenariumoside VI (NP0044096)

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Record Information

Version

1.0

Created at

2021-11-12 23:49:49 UTC

Updated at

2021-11-26 17:45:23 UTC

NP-MRD ID

NP0044096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arenariumoside VI

Description

It was first documented in 2015 (PMID: 25921859).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100492D          

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M  END

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M  END


  Mrv1652311132100492D          

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  1  2  2  0  0  0  0
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  3 35  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0044096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(C(=O)[C@@H]3[C@H]([C@@H]([C@H]3C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O)C(O)=CC(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H44O20/c43-13-25-33(51)37(55)39(57)41(61-25)59-23-11-19(47)9-21(49)29(23)35(53)31-27(15-1-5-17(45)6-2-15)28(16-3-7-18(46)8-4-16)32(31)36(54)30-22(50)10-20(48)12-24(30)60-42-40(58)38(56)34(52)26(14-44)62-42/h1-12,25-28,31-34,37-52,55-58H,13-14H2/t25?,26?,27-,28-,31+,32+,33?,34?,37?,38?,39?,40?,41?,42?/m1/s1

> <INCHI_KEY>
NQIQWRHDDMFNBK-GAXRVWQSSA-N

> <FORMULA>
C42H44O20

> <MOLECULAR_WEIGHT>
868.794

> <EXACT_MASS>
868.242593817

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
84.00363026715578

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[(1S,2S,3R,4R)-2-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]-3,5-dihydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
0.9092291626666656

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.128778532188782

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.553967198688312

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954077397745995

> <JCHEM_POLAR_SURFACE_AREA>
354.28000000000003

> <JCHEM_REFRACTIVITY>
207.94119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(1S,2S,3R,4R)-2-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]-3,5-dihydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.423  -8.019   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.963  -8.019   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.733  -9.353   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.273  -9.353   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.043  -8.019   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.583  -8.019   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.353  -6.685   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.893  -6.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.663  -8.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.893  -9.353   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.353  -9.353   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.583 -10.686   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.663 -10.686   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.203  -8.019   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.663  -5.352   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.203  -5.352   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.043 -10.686   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.273 -12.020   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.043 -13.354   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.733 -12.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.963 -10.686   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.423 -10.686   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.733  -6.685   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -9.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -10.648   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -11.418   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667 -12.958   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334 -13.728   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000 -12.958   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000 -11.418   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334 -15.268   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.245  -8.019   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.295  -8.019   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.065  -9.353   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.605  -9.353   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.375  -8.019   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.605  -6.685   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.065  -6.685   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.915  -8.019   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.580  -6.295   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18   11   19                                                       
CONECT   19   18                                                            
CONECT   20    7   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23    6   25                                                  
CONECT   25   24                                                            
CONECT   26    5                                                            
CONECT   27    4   28   35                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   27    3   36                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39                                                            
CONECT   43    2   44   61                                                  
CONECT   44   43   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   53                                                  
CONECT   51   50   46   52                                                  
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   49                                                            
CONECT   55   48   56                                                       
CONECT   56   55                                                            
CONECT   57   44   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   43   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₄O₂₀

Average Mass

868.7940 Da

Monoisotopic Mass

868.24259 Da

IUPAC Name

2-{2-[(1S,2S,3R,4R)-2-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]-3,5-dihydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{2-[(1S,2S,3R,4R)-2-(2,4-dihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyl)-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]-3,5-dihydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(C(=O)[C@@H]3[C@H]([C@@H]([C@H]3C3=CC=C(O)C=C3)C3=CC=C(O)C=C3)C(=O)C3=C(OC4OC(CO)C(O)C(O)C4O)C=C(O)C=C3O)C(O)=CC(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H44O20/c43-13-25-33(51)37(55)39(57)41(61-25)59-23-11-19(47)9-21(49)29(23)35(53)31-27(15-1-5-17(45)6-2-15)28(16-3-7-18(46)8-4-16)32(31)36(54)30-22(50)10-20(48)12-24(30)60-42-40(58)38(56)34(52)26(14-44)62-42/h1-12,25-28,31-34,37-52,55-58H,13-14H2/t25?,26?,27-,28-,31+,32+,33?,34?,37?,38?,39?,40?,41?,42?/m1/s1

InChI Key

NQIQWRHDDMFNBK-GAXRVWQSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Helichrysum arenarium L.

Chemical Taxonomy

Classification

Not classified

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	1.94	ALOGPS
logP	0.91	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	354.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	207.94 m³·mol⁻¹	ChemAxon
Polarizability	84 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

Not Available

References

General References

Morikawa T, Ninomiya K, Akaki J, Kakihara N, Kuramoto H, Matsumoto Y, Hayakawa T, Muraoka O, Wang LB, Wu LJ, Nakamura S, Yoshikawa M, Matsuda H: Dipeptidyl peptidase-IV inhibitory activity of dimeric dihydrochalcone glycosides from flowers of Helichrysum arenarium. J Nat Med. 2015 Oct;69(4):494-506. doi: 10.1007/s11418-015-0914-8. Epub 2015 Apr 29. [PubMed:25921859 ]

Showing NP-Card for Arenariumoside VI (NP0044096)

MOL for NP0044096 (Arenariumoside VI)

3D MOL for NP0044096 (Arenariumoside VI)

3D SDF for NP0044096 (Arenariumoside VI)

3D-SDF for NP0044096 (Arenariumoside VI)

PDB for NP0044096 (Arenariumoside VI)

3D PDB for NP0044096 (Arenariumoside VI)

SMILES for NP0044096 (Arenariumoside VI)

INCHI for NP0044096 (Arenariumoside VI)

Structure for NP0044096 (Arenariumoside VI)

3D Structure for NP0044096 (Arenariumoside VI)