Np mrd loader

Showing NP-Card for Daphnetin glucoside (NP0049892)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:19:47 UTC
Updated at2022-03-17 21:19:47 UTC
NP-MRD IDNP0049892
Secondary Accession NumbersNone
Natural Product Identification
Common NameDaphnetin glucoside
Description Daphnetin glucoside is found in Berchemia pakistanica, Coriandrum sativum, Cruciata taurica, Daphne oleoides and Rhododendron lepidotum.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049892 (Daphnetin glucoside)


  Mrv0541 02241221532D          

 24 26  0  0  0  0            999 V2000
    2.1428    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.4138    0.0000 O   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
  2 11  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
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
Download

3D MOL for NP0049892 (Daphnetin glucoside)

Download
3D SDF for NP0049892 (Daphnetin glucoside)

  Mrv0541 02241221532D          

 24 26  0  0  0  0            999 V2000
    2.1428    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    2.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    1.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.4138    0.0000 O   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
  2 11  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
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C3OC(=O)C=CC3=CC=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2

> <INCHI_KEY>
MMPBHSBVPREJQC-UHFFFAOYSA-N

> <FORMULA>
C15H16O9

> <MOLECULAR_WEIGHT>
340.2821

> <EXACT_MASS>
340.07943211

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.94834427523668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-1.0918391213333336

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200106368017538

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.239954471454986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662200084

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
77.65480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049892 (Daphnetin glucoside)
Download
PDB for NP0049892 (Daphnetin glucoside)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.000   2.313   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.668   3.082   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.668   4.622   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.333   5.392   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   4.622   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.333   5.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.668   4.622   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.668   3.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.333   2.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.001   3.082   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.333   2.313   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.000   2.315   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.333   0.775   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.333  -0.765   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.665  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.665  -3.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.333  -3.852   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.001  -3.082   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.001  -1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.333  -3.852   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.668  -3.082   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.333  -5.392   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.000  -3.852   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.000  -0.772   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   13                                                  
CONECT   10    5    9   11                                                  
CONECT   11    2   10                                                       
CONECT   12    8                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   14   18                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   16                                                            
CONECT   24   15                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

Download
3D PDB for NP0049892 (Daphnetin glucoside)
Download
SMILES for NP0049892 (Daphnetin glucoside)
OCC1OC(OC2=C3OC(=O)C=CC3=CC=C2O)C(O)C(O)C1O
Download
INCHI for NP0049892 (Daphnetin glucoside)
InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC15H16O9
Average Mass340.2821 Da
Monoisotopic Mass340.07943 Da
IUPAC Name7-hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
Traditional Name7-hydroxy-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one
CAS Registry Number20853-56-9
SMILES
OCC1OC(OC2=C3OC(=O)C=CC3=CC=C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2
InChI KeyMMPBHSBVPREJQC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Berchemia pakistanicaLOTUS Database
Coriandrum sativumLOTUS Database
Coriandrum sativum L.FooDB
Cruciata tauricaPlant
Daphne oleoidesLOTUS Database
Rhododendron lepidotumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassCoumarins and derivatives  
Sub ClassCoumarin glycosides  
Direct ParentCoumarin glycosides  
Alternative Parents
Substituents
  • Coumarin o-glycoside
    • 

  • Coumarin-8-o-glycoside
    • 

  • Phenolic glycoside
    • 

  • 7-hydroxycoumarin
    • 

  • Hydroxycoumarin
    • 

  • Hexose monosaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Benzopyran
    • 

  • 1-benzopyran
    • 

  • Pyranone
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Pyran
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • Heteroaromatic compound
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • 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
logP-0.55ALOGPS
logP-1.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.24ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.65 m³·mol⁻¹ChemAxon
Polarizability30.95 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021655  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73981557  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available