NP-MRD: Showing NP-Card for Diosmin Impurity 5 (NP0140626)

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Record Information

Version

2.0

Created at

2022-06-29 21:43:45 UTC

Updated at

2022-06-29 21:43:45 UTC

NP-MRD ID

NP0140626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diosmin Impurity 5

Description

Diosmin Impurity 5 belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on Diosmin Impurity 5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223432D          

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M  END

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M  END


  Mrv1652306292223432D          

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    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
 13 40  1  1  0  0  0
 12 41  1  6  0  0  0
 11 42  1  1  0  0  0
  5 43  1  1  0  0  0
  4 44  1  1  0  0  0
  3 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0140626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C(=O)\C=C\C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O15/c1-13-23(33)25(35)27(37)29(43-13)42-12-21-24(34)26(36)28(38)30(45-21)44-15-10-17(32)22(20(11-15)41-4)16(31)7-5-14-6-8-18(39-2)19(9-14)40-3/h5-11,13,21,23-30,32-38H,12H2,1-4H3/b7-5+/t13-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1

> <INCHI_KEY>
DRPLCVBSMFDLRD-ZSBZFWRJSA-N

> <FORMULA>
C30H38O15

> <MOLECULAR_WEIGHT>
638.619

> <EXACT_MASS>
638.221070524

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.8608870377372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.4681870963333332

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912079374178974

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.13826291649301

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
153.24240000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one

> <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      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.004 -16.940   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   42                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36                                                       
CONECT   36   35                                                            
CONECT   37   31   38                                                       
CONECT   38   37                                                            
CONECT   39   19                                                            
CONECT   40   13                                                            
CONECT   41   12                                                            
CONECT   42   11                                                            
CONECT   43    5                                                            
CONECT   44    4                                                            
CONECT   45    3                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₁₅

Average Mass

638.6190 Da

Monoisotopic Mass

638.22107 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=CC(O)=C1C(=O)\C=C\C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C30H38O15/c1-13-23(33)25(35)27(37)29(43-13)42-12-21-24(34)26(36)28(38)30(45-21)44-15-10-17(32)22(20(11-15)41-4)16(31)7-5-14-6-8-18(39-2)19(9-14)40-3/h5-11,13,21,23-30,32-38H,12H2,1-4H3/b7-5+/t13-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1

InChI Key

DRPLCVBSMFDLRD-ZSBZFWRJSA-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

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Benzoyl
Anisole
Aryl ketone
Phenoxy compound
Styrene
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated ketone
Vinylogous acid
Acryloyl-group
Enone
Secondary alcohol
Ketone
Polyol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Aldehyde
Organooxygen compound
Alcohol
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

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

114935436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86291912

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Diosmin Impurity 5 (NP0140626)

MOL for NP0140626 (Diosmin Impurity 5)

3D MOL for NP0140626 (Diosmin Impurity 5)

3D SDF for NP0140626 (Diosmin Impurity 5)

3D-SDF for NP0140626 (Diosmin Impurity 5)

PDB for NP0140626 (Diosmin Impurity 5)

3D PDB for NP0140626 (Diosmin Impurity 5)

SMILES for NP0140626 (Diosmin Impurity 5)

INCHI for NP0140626 (Diosmin Impurity 5)

Structure for NP0140626 (Diosmin Impurity 5)

3D Structure for NP0140626 (Diosmin Impurity 5)