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Showing NP-Card for Aromadendrin 3-galactoside (NP0336482)

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Record Information
Version2.0
Created at2024-09-11 06:26:59 UTC
Updated at2024-09-11 06:27:00 UTC
NP-MRD IDNP0336482
Secondary Accession NumbersNone
Natural Product Identification
Common NameAromadendrin 3-galactoside
DescriptionAromadendrin 3-galactoside 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. Based on a literature review very few articles have been published on Aromadendrin 3-galactoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336482 (Aromadendrin 3-galactoside)


  Mrv2104 05262308592D          

 32 35  0  0  0  0            999 V2000
   -4.1839    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3260   -2.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116   -1.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  END
Download

3D MOL for NP0336482 (Aromadendrin 3-galactoside)

Download
3D SDF for NP0336482 (Aromadendrin 3-galactoside)

  Mrv2104 05262308592D          

 32 35  0  0  0  0            999 V2000
   -4.1839    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    1.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1839   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -1.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3260   -2.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116   -2.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116   -1.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3261   -0.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -2.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -3.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 16 14  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15+,17+,18-,19?,20?,21+/s2

> <INCHI_KEY>
VWBWQPAZMNABMR-WYBHLLLTNA-N

> <FORMULA>
C21H22O11

> <MOLECULAR_WEIGHT>
450.396

> <EXACT_MASS>
450.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.287845157765545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
0.34911394400000034

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.13241476198386

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.748153884980087

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083713221519

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
105.04129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336482 (Aromadendrin 3-galactoside)
Download
PDB for NP0336482 (Aromadendrin 3-galactoside)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.810   2.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.144   2.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.144   0.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.810  -0.220   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.476   0.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.476   2.090   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.143   2.860   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.143  -0.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.809   0.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.809   2.090   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.477   2.860   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -7.810  -1.760   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.143  -1.760   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.475   2.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.142   5.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.475   4.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.142   2.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.192   2.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.192   4.400   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.526   5.170   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.809  -2.530   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.809  -4.070   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.475  -4.840   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.142  -4.070   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.142  -2.530   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.475  -1.760   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.475  -0.220   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.192  -1.760   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.192  -4.840   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.475  -6.380   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.143  -4.840   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.143  -6.380   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10   27                                                  
CONECT   10    7    9   14                                                  
CONECT   11    2                                                            
CONECT   12    4                                                            
CONECT   13    8                                                            
CONECT   14   10   16   17                                                  
CONECT   15   16   19                                                       
CONECT   16   14   15                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   15   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   26                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   21   25   27                                                  
CONECT   27    9   26                                                       
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Download
3D PDB for NP0336482 (Aromadendrin 3-galactoside)
Download
SMILES for NP0336482 (Aromadendrin 3-galactoside)
OC[C@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
Download
INCHI for NP0336482 (Aromadendrin 3-galactoside)
InChI=1/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15+,17+,18-,19?,20?,21+/s2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC21H22O11
Average Mass450.3960 Da
Monoisotopic Mass450.11621 Da
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
InChI Identifier
InChI=1/C21H22O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-26,28-29H,7H2/t13-,15+,17+,18-,19?,20?,21+/s2
InChI KeyVWBWQPAZMNABMR-WYBHLLLTNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavonoid glycosides  
Direct ParentFlavonoid-3-O-glycosides  
Alternative Parents
Substituents
  • Flavonoid-3-o-glycoside
    • 

  • 4'-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Flavanone
    • 

  • Flavanonol
    • 

  • Hydroxyflavonoid
    • 

  • Flavan
    • 

  • Hexose monosaccharide
    • 

  • Chromone
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • 1-benzopyran
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • Aryl ketone
    • 

  • Aryl alkyl ketone
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous acid
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.35ChemAxon
pKa (Strongest Acidic)7.75ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity105.04 m³·mol⁻¹ChemAxon
Polarizability42.29 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available