NP-MRD: Showing NP-Card for Dihydrozeatin O-beta-D-Glucoside (NP0338707)

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Record Information

Version

2.0

Created at

2024-09-11 17:10:48 UTC

Updated at

2024-09-11 17:10:48 UTC

NP-MRD ID

NP0338707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydrozeatin O-beta-D-Glucoside

Description

Based on a literature review very few articles have been published on Dihydrozeatin O-beta-D-Glucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262319432D          

 27 29  0  0  0  0            999 V2000
    1.8598    2.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    2.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  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
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END


  Mrv2104 05262319432D          

 27 29  0  0  0  0            999 V2000
    1.8598    2.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    2.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7947   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -2.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -1.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  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
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCNC1=NC=NC2=C1NC=N2)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)

> <INCHI_KEY>
QRZHDHJUYBONQQ-UHFFFAOYNA-N

> <FORMULA>
C16H25N5O6

> <MOLECULAR_WEIGHT>
383.405

> <EXACT_MASS>
383.180483545

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26516222306132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{2-methyl-4-[(7H-purin-6-yl)amino]butoxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.790408570666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214997929312462

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.222796483700076

> <JCHEM_PKA_STRONGEST_BASIC>
3.49255960771057

> <JCHEM_POLAR_SURFACE_AREA>
165.87

> <JCHEM_REFRACTIVITY>
96.40009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[2-methyl-4-(7H-purin-6-ylamino)butoxy]oxane-3,4,5-triol

> <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  N   UNK     0       3.472   4.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.497   2.740   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.863   1.157   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.644   0.060   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.061   0.670   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.182   2.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.036   3.227   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.036   4.812   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.497   5.299   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.644   2.619   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.863   1.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.619   0.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.716  -1.035   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.299  -0.548   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.350  -2.619   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.010  -3.106   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.400  -3.106   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.010  -4.203   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.350  -4.203   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.959  -5.299   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.299  -5.299   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.400  -0.914   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.010  -2.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.350  -2.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.959  -3.106   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.299  -3.106   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.959  -0.914   0.000  0.00  0.00           O+0
CONECT    1    2    9                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    1    8                                                       
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   17   22   24                                                  
CONECT   24   23   25   27                                                  
CONECT   25   19   24   26                                                  
CONECT   26   25                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
Dihydrozeatin O-b-D-glucoside	Generator
Dihydrozeatin O-β-D-glucoside	Generator

Chemical Formula

C₁₆H₂₅N₅O₆

Average Mass

383.4050 Da

Monoisotopic Mass

383.18048 Da

IUPAC Name

2-(hydroxymethyl)-6-{2-methyl-4-[(7H-purin-6-yl)amino]butoxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[2-methyl-4-(7H-purin-6-ylamino)butoxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(CCNC1=NC=NC2=C1NC=N2)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)

InChI Key

QRZHDHJUYBONQQ-UHFFFAOYNA-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	-1.8	ChemAxon
pKa (Strongest Acidic)	10.22	ChemAxon
pKa (Strongest Basic)	3.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	165.87 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.4 m³·mol⁻¹	ChemAxon
Polarizability	39.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dihydrozeatin O-beta-D-Glucoside (NP0338707)

MOL for NP0338707 (Dihydrozeatin O-beta-D-Glucoside)

3D MOL for NP0338707 (Dihydrozeatin O-beta-D-Glucoside)

3D SDF for NP0338707 (Dihydrozeatin O-beta-D-Glucoside)

3D-SDF for NP0338707 (Dihydrozeatin O-beta-D-Glucoside)

PDB for NP0338707 (Dihydrozeatin O-beta-D-Glucoside)

3D PDB for NP0338707 (Dihydrozeatin O-beta-D-Glucoside)

SMILES for NP0338707 (Dihydrozeatin O-beta-D-Glucoside)

INCHI for NP0338707 (Dihydrozeatin O-beta-D-Glucoside)

Structure for NP0338707 (Dihydrozeatin O-beta-D-Glucoside)

3D Structure for NP0338707 (Dihydrozeatin O-beta-D-Glucoside)