NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0150644)

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Record Information

Version

2.0

Created at

2022-09-02 06:49:16 UTC

Updated at

2022-09-02 06:49:16 UTC

NP-MRD ID

NP0150644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description

[(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate is found in Rosa multiflora. [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate was first documented in 2009 (PMID: 18855100).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007332D          

 46 50  0  0  1  0            999 V2000
    9.9023   -6.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309272007332D          

 46 50  0  0  1  0            999 V2000
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   14.1796   -6.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4648   -8.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4648   -8.9239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1796   -9.3363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1796  -10.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4648  -10.5674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7612  -10.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7612   -9.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6171   -8.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874   -6.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6088   -6.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6088   -5.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4648  -11.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0464  -10.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8944   -8.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8944  -10.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1796  -11.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1796  -12.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8944  -13.0417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6088  -12.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6088  -11.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8944  -11.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4648  -13.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3237  -13.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3237  -11.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8944  -13.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0384  -11.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7525  -11.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7524  -10.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666  -11.8047    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
  3 25  1  0  0  0  0
  1 26  1  0  0  0  0
 16 27  1  0  0  0  0
 15 28  1  0  0  0  0
 22 29  1  1  0  0  0
 23 30  1  6  0  0  0
 20 31  1  6  0  0  0
 21 32  1  6  0  0  0
 33 29  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  1  0  0  0
 36 40  1  1  0  0  0
 37 41  1  6  0  0  0
 35 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 46  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0150644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O17/c1-9-25(45-29-23(39)21(37)19(35)17(44-29)8-41-10(2)30)22(38)24(40)28(42-9)46-27-20(36)18-15(34)6-12(31)7-16(18)43-26(27)11-3-4-13(32)14(33)5-11/h3-7,9,17,19,21-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s1

> <INCHI_KEY>
AATRYBSLZLJIJX-MNMPECKNSA-N

> <FORMULA>
C29H32O17

> <MOLECULAR_WEIGHT>
652.558

> <EXACT_MASS>
652.16394957

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.007881063704886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-0.4276355646666661

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872507285526356

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405268998917

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786407320580325

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
149.2966

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      18.484 -12.810   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.484 -14.349   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.818 -15.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.152 -14.349   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.152 -12.810   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.818 -12.040   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.487 -15.118   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.821 -14.349   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.821 -12.810   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      22.487 -12.040   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      22.487 -16.658   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.134 -12.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.134 -10.500   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.469  -9.731   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.803 -10.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.803 -12.040   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.469 -12.810   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      25.134 -15.118   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      25.134 -16.658   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.469 -17.428   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.469 -18.957   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.134 -19.726   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.821 -18.957   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      23.821 -17.428   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      19.818 -16.658   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.150 -12.040   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      29.136 -12.810   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      29.136  -9.731   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      25.134 -21.266   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.487 -19.726   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      27.803 -16.658   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      27.803 -19.726   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      26.469 -22.035   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.469 -23.575   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      27.803 -24.344   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.136 -23.575   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.136 -22.035   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      27.803 -21.266   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      25.134 -24.344   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      30.471 -24.344   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      30.471 -21.266   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      27.803 -25.884   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      31.805 -22.036   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      33.138 -21.266   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      33.138 -19.727   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      34.471 -22.035   0.000  0.00  0.00           C+0
CONECT    1    2    6   26                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    5                                                       
CONECT   11    7                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   12                                                       
CONECT   18    8   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   19                                                       
CONECT   25    3                                                            
CONECT   26    1                                                            
CONECT   27   16                                                            
CONECT   28   15                                                            
CONECT   29   22   33                                                       
CONECT   30   23                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   29   34   38                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   33                                                       
CONECT   39   34                                                            
CONECT   40   36                                                            
CONECT   41   37   43                                                       
CONECT   42   35                                                            
CONECT   43   41   44                                                       
CONECT   44   43   46   45                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
Multinoside a acetic acid	Generator
Multinoside A monoacetate	PhytoBank

Chemical Formula

C₂₉H₃₂O₁₇

Average Mass

652.5580 Da

Monoisotopic Mass

652.16395 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H32O17/c1-9-25(45-29-23(39)21(37)19(35)17(44-29)8-41-10(2)30)22(38)24(40)28(42-9)46-27-20(36)18-15(34)6-12(31)7-16(18)43-26(27)11-3-4-13(32)14(33)5-11/h3-7,9,17,19,21-25,28-29,31-35,37-40H,8H2,1-2H3/t9-,17+,19+,21-,22-,23+,24+,25-,28-,29-/m0/s1

InChI Key

AATRYBSLZLJIJX-MNMPECKNSA-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
Rosa multiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Catechol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.85	ALOGPS
logP	-0.43	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.3 m³·mol⁻¹	ChemAxon
Polarizability	62.01 Å³	ChemAxon
Number of Rings	5	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

7985501

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9809745

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kawakami S, Matsunami K, Otsuka H, Kawahata M, Yamaguchi K: Chemical constituents of imported Rosae fructus. J Nat Med. 2009 Jan;63(1):46-51. doi: 10.1007/s11418-008-0293-5. Epub 2008 Oct 15. [PubMed:18855100 ]
LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0150644)

MOL for NP0150644 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0150644 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0150644 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0150644 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

PDB for NP0150644 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0150644 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0150644 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0150644 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

Structure for NP0150644 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0150644 ([(2r,3s,4s,5r,6s)-6-{[(2s,3r,4s,5r,6s)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)