NP-MRD: Showing NP-Card for Vaccarin E (NP0138623)

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Record Information

Version

2.0

Created at

2022-06-29 17:38:06 UTC

Updated at

2022-06-29 17:38:06 UTC

NP-MRD ID

NP0138623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vaccarin E

Description

Based on a literature review a small amount of articles have been published on Vaccarin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219382D          

 64 70  0  0  1  0            999 V2000
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  9 10  1  0  0  0  0
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  4 64  1  0  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
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  4 68  1  0
M  END


  Mrv1652306292219382D          

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M  END
> <DATABASE_ID>
NP0138623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(CCC(=O)OC[C@H]2O[C@@H](OC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H48O22/c1-57-23-10-16(2-8-19(23)45)3-9-28(48)58-15-27-33(51)35(53)38(56)42(63-27)62-25-12-24-29(20(46)11-22(60-24)17-4-6-18(44)7-5-17)34(52)30(25)39-40(36(54)32(50)26(13-43)61-39)64-41-37(55)31(49)21(47)14-59-41/h2,4-8,10-12,21,26-27,31-33,35-45,47,49-56H,3,9,13-15H2,1H3/t21-,26+,27+,31-,32+,33+,35-,36-,37+,38+,39-,40+,41-,42+/m0/s1

> <INCHI_KEY>
CIVMKCGGDCNCEA-XSTIHWQGSA-N

> <FORMULA>
C42H48O22

> <MOLECULAR_WEIGHT>
904.824

> <EXACT_MASS>
904.263723186

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
89.48444278565285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-({6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-1.200403260666665

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.705482888238395

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.873674166516329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559950960631458

> <JCHEM_POLAR_SURFACE_AREA>
350.74

> <JCHEM_REFRACTIVITY>
211.54590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-({6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0     -10.669  15.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.669  13.860   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -8.002  15.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   64                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   63                                                  
CONECT   17   16   18   62                                                  
CONECT   18   17   19   61                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25   40                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   25   32                                                  
CONECT   32   31                                                            
CONECT   33   29   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36                                                            
CONECT   40   24                                                            
CONECT   41   23   42   46                                                  
CONECT   42   41   43   51                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   44                                                            
CONECT   50   43                                                            
CONECT   51   42   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   55                                                            
CONECT   59   54                                                            
CONECT   60   53                                                            
CONECT   61   18                                                            
CONECT   62   17                                                            
CONECT   63   16                                                            
CONECT   64    4                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈O₂₂

Average Mass

904.8240 Da

Monoisotopic Mass

904.26372 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

2252345-81-4

SMILES

COC1=C(O)C=CC(CCC(=O)OC[C@H]2O[C@@H](OC3=C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1

InChI Identifier

InChI=1S/C42H48O22/c1-57-23-10-16(2-8-19(23)45)3-9-28(48)58-15-27-33(51)35(53)38(56)42(63-27)62-25-12-24-29(20(46)11-22(60-24)17-4-6-18(44)7-5-17)34(52)30(25)39-40(36(54)32(50)26(13-43)61-39)64-41-37(55)31(49)21(47)14-59-41/h2,4-8,10-12,21,26-27,31-33,35-45,47,49-56H,3,9,13-15H2,1H3/t21-,26+,27+,31-,32+,33+,35-,36-,37+,38+,39-,40+,41-,42+/m0/s1

InChI Key

CIVMKCGGDCNCEA-XSTIHWQGSA-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

Not Available

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

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

95502920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154805998

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Vaccarin E (NP0138623)

MOL for NP0138623 (Vaccarin E)

3D MOL for NP0138623 (Vaccarin E)

3D SDF for NP0138623 (Vaccarin E)

3D-SDF for NP0138623 (Vaccarin E)

PDB for NP0138623 (Vaccarin E)

3D PDB for NP0138623 (Vaccarin E)

SMILES for NP0138623 (Vaccarin E)

INCHI for NP0138623 (Vaccarin E)

Structure for NP0138623 (Vaccarin E)

3D Structure for NP0138623 (Vaccarin E)