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Showing NP-Card for 3-Oxo-alpha-ionol 9-glucoside (NP0335064)

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Record Information
Version2.0
Created at2024-09-10 23:44:06 UTC
Updated at2024-09-10 23:44:06 UTC
NP-MRD IDNP0335064
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Oxo-alpha-ionol 9-glucoside
Description3-Oxo-alpha-ionol 9-glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on 3-Oxo-alpha-ionol 9-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335064 (3-Oxo-alpha-ionol 9-glucoside)


  Mrv2104 05262302162D          

 26 27  0  0  0  0            999 V2000
   -3.2192   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -1.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    2.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    0.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
Download

3D MOL for NP0335064 (3-Oxo-alpha-ionol 9-glucoside)

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3D SDF for NP0335064 (3-Oxo-alpha-ionol 9-glucoside)

  Mrv2104 05262302162D          

 26 27  0  0  0  0            999 V2000
   -3.2192   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -1.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -1.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -0.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    2.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    0.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9263   -0.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9567    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+

> <INCHI_KEY>
SZOPSAFLRCYJCX-AATRIKPKNA-N

> <FORMULA>
C19H30O7

> <MOLECULAR_WEIGHT>
370.442

> <EXACT_MASS>
370.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.433471154016786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_LOGP>
0.49564823433333277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199917914926774

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210123267756014

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836819473536

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
96.12039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335064 (3-Oxo-alpha-ionol 9-glucoside)
Download
PDB for NP0335064 (3-Oxo-alpha-ionol 9-glucoside)
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      -6.009  -1.401   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.038  -2.938   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.383  -3.688   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.718  -3.732   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.370  -2.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.048  -3.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.342  -1.444   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.996  -0.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.674  -1.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.674  -0.748   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.702   0.795   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.994  -1.542   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.342  -0.792   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.664  -1.585   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.636  -3.128   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.367   0.749   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.715   1.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.741   3.034   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.089   3.781   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.383   1.447   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.038   0.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.009  -0.838   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.329  -1.631   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.632   0.543   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.661  -0.651   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.653   0.510   0.000  0.00  0.00           C+0
CONECT    1    2   25                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   17   20   22                                                  
CONECT   22   14   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    1    7   24   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

Download
3D PDB for NP0335064 (3-Oxo-alpha-ionol 9-glucoside)
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SMILES for NP0335064 (3-Oxo-alpha-ionol 9-glucoside)
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C
Download
INCHI for NP0335064 (3-Oxo-alpha-ionol 9-glucoside)
InChI=1/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+
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View in JSmol
Synonyms
ValueSource
3-oxo-a-Ionol 9-glucosideGenerator
3-oxo-Α-ionol 9-glucosideGenerator
Chemical FormulaC19H30O7
Average Mass370.4420 Da
Monoisotopic Mass370.19915 Da
IUPAC Name3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one
Traditional Name3,5,5-trimethyl-4-[(1E)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
CC(OC1OC(CO)C(O)C(O)C1O)\C=C\C1C(C)=CC(=O)CC1(C)C
InChI Identifier
InChI=1/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+
InChI KeySZOPSAFLRCYJCX-AATRIKPKNA-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 fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl glycosides  
Direct ParentFatty acyl glycosides of mono- and disaccharides  
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Sesquiterpenoid
    • 

  • Megastigmane sesquiterpenoid
    • 

  • Cyclofarsesane sesquiterpenoid
    • 

  • Ionone derivative
    • 

  • Alkyl glycoside
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Cyclohexenone
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Polyol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.5ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.12 m³·mol⁻¹ChemAxon
Polarizability39.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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