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

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 06:26:59 UTC

Updated at

2024-09-11 06:27:00 UTC

NP-MRD ID

NP0336482

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aromadendrin 3-galactoside

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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


  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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₁

Average Mass

450.3960 Da

Monoisotopic Mass

450.11621 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

VWBWQPAZMNABMR-WYBHLLLTNA-N

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	0.35	ChemAxon
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.04 m³·mol⁻¹	ChemAxon
Polarizability	42.29 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 Aromadendrin 3-galactoside (NP0336482)

MOL for NP0336482 (Aromadendrin 3-galactoside)

3D MOL for NP0336482 (Aromadendrin 3-galactoside)

3D SDF for NP0336482 (Aromadendrin 3-galactoside)

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

PDB for NP0336482 (Aromadendrin 3-galactoside)

3D PDB for NP0336482 (Aromadendrin 3-galactoside)

SMILES for NP0336482 (Aromadendrin 3-galactoside)

INCHI for NP0336482 (Aromadendrin 3-galactoside)

Structure for NP0336482 (Aromadendrin 3-galactoside)

3D Structure for NP0336482 (Aromadendrin 3-galactoside)