NP-MRD: Showing NP-Card for 4'-Methyldelphinidin 3-glucoside (NP0339456)

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Record Information

Version

2.0

Created at

2024-09-11 21:56:35 UTC

Updated at

2024-09-11 21:56:36 UTC

NP-MRD ID

NP0339456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-Methyldelphinidin 3-glucoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272300282D          

 34 37  0  0  0  0            999 V2000
   -0.7304   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4282    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    4.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    3.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1275   -1.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8420   -0.4593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -0.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5564   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 28 13  1  1  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  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  1  11   1
M  END


  Mrv2104 05272300282D          

 34 37  0  0  0  0            999 V2000
   -0.7304   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4282    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    4.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    3.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1275   -1.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8420   -0.4593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -0.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5564   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 28 13  1  1  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  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
NP0339456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(C=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C22H22O12/c1-31-21-12(26)2-8(3-13(21)27)20-15(6-10-11(25)4-9(24)5-14(10)32-20)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-6,16-19,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,17-,18+,19-,22-/s2

> <INCHI_KEY>
JMQNGULBWFJHCJ-MOGPGFDXNA-O

> <FORMULA>
C22H23O12

> <MOLECULAR_WEIGHT>
479.413

> <EXACT_MASS>
479.118402601

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.154572915321765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
0.1343000000000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.576276841954222

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3968959855342336

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
202.67

> <JCHEM_REFRACTIVITY>
122.72069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  O   UNK     0      -1.363  -0.087   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.363   1.453   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.697   2.223   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.697   3.763   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.363   4.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.030   3.763   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.030   2.223   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.304   1.453   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.638   2.223   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.638   3.763   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.304   4.533   0.000  0.00  0.00           O+1
HETATM   12  O   UNK     0      -4.031   4.533   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.971   1.453   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.305   8.383   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.305   6.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.971   6.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.971   4.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.305   3.763   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.639   4.533   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.972   3.763   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.639   6.073   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.972   6.843   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.638  -0.857   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.638  -2.397   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.971  -3.167   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.305  -2.397   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.305  -0.857   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.971  -0.087   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.639  -0.087   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.639  -3.167   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.971  -4.707   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.304  -3.167   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.304  -4.707   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.306   6.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   17                                                  
CONECT   11    6   10                                                       
CONECT   12    4                                                            
CONECT   13    9   28                                                       
CONECT   14   15                                                            
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   10   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   15   19   22                                                  
CONECT   22   21   34                                                       
CONECT   23   24   28                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   13   27   23                                                  
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   24   33                                                       
CONECT   33   32                                                            
CONECT   34   22                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃O₁₂

Average Mass

479.4130 Da

Monoisotopic Mass

479.11840 Da

IUPAC Name

2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1/C22H22O12/c1-31-21-12(26)2-8(3-13(21)27)20-15(6-10-11(25)4-9(24)5-14(10)32-20)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-6,16-19,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,17-,18+,19-,22-/s2

InChI Key

JMQNGULBWFJHCJ-MOGPGFDXNA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
logP	0.13	ChemAxon
pKa (Strongest Acidic)	6.4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	202.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.72 m³·mol⁻¹	ChemAxon
Polarizability	46.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 4'-Methyldelphinidin 3-glucoside (NP0339456)

MOL for NP0339456 (4'-Methyldelphinidin 3-glucoside)

3D MOL for NP0339456 (4'-Methyldelphinidin 3-glucoside)

3D SDF for NP0339456 (4'-Methyldelphinidin 3-glucoside)

3D-SDF for NP0339456 (4'-Methyldelphinidin 3-glucoside)

PDB for NP0339456 (4'-Methyldelphinidin 3-glucoside)

3D PDB for NP0339456 (4'-Methyldelphinidin 3-glucoside)

SMILES for NP0339456 (4'-Methyldelphinidin 3-glucoside)

INCHI for NP0339456 (4'-Methyldelphinidin 3-glucoside)

Structure for NP0339456 (4'-Methyldelphinidin 3-glucoside)

3D Structure for NP0339456 (4'-Methyldelphinidin 3-glucoside)