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Showing NP-Card for 10-Hydroxy-8-nor-2-fenchanone glucoside (NP0336421)

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Record Information
Version2.0
Created at2024-09-11 06:11:34 UTC
Updated at2024-09-11 06:11:34 UTC
NP-MRD IDNP0336421
Secondary Accession NumbersNone
Natural Product Identification
Common Name10-Hydroxy-8-nor-2-fenchanone glucoside
Description Based on a literature review very few articles have been published on 10-Hydroxy-8-nor-2-fenchanone glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336421 (10-Hydroxy-8-nor-2-fenchanone glucoside)


  Mrv2104 05262308432D          

 22 24  0  0  0  0            999 V2000
    0.5257   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    0.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    1.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    2.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
Download

3D MOL for NP0336421 (10-Hydroxy-8-nor-2-fenchanone glucoside)

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3D SDF for NP0336421 (10-Hydroxy-8-nor-2-fenchanone glucoside)

  Mrv2104 05262308432D          

 22 24  0  0  0  0            999 V2000
    0.5257   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    0.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511   -1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    1.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    2.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -0.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C15H24O7/c1-7-8-2-3-15(4-8,13(7)20)6-21-14-12(19)11(18)10(17)9(5-16)22-14/h7-12,14,16-19H,2-6H2,1H3

> <INCHI_KEY>
PDFITCQLYDDVKZ-UHFFFAOYNA-N

> <FORMULA>
C15H24O7

> <MOLECULAR_WEIGHT>
316.35

> <EXACT_MASS>
316.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.56138813132288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one

> <JCHEM_LOGP>
-0.542701150333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200239283952346

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210942649406148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083414456469

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
74.2308

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336421 (10-Hydroxy-8-nor-2-fenchanone glucoside)
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PDB for NP0336421 (10-Hydroxy-8-nor-2-fenchanone 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       0.981  -2.179   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.981  -3.718   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.312  -4.488   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.641  -3.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.641  -2.179   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.312  -1.412   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.975  -1.412   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.312   0.127   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.981   0.896   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.975  -4.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.082  -2.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.353   1.666   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.122   3.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.664   3.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.436   1.666   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.664   0.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.122   0.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.062   4.488   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.601   4.488   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.975   1.666   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.434  -1.004   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.353  -1.004   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5    8   11                                             
CONECT    7    5                                                            
CONECT    8    6    9                                                       
CONECT    9    8   12                                                       
CONECT   10    4                                                            
CONECT   11    3    6                                                       
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   21                                                  
CONECT   17   12   16   22                                                  
CONECT   18   14   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

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3D PDB for NP0336421 (10-Hydroxy-8-nor-2-fenchanone glucoside)
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SMILES for NP0336421 (10-Hydroxy-8-nor-2-fenchanone glucoside)
CC1C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O
Download
INCHI for NP0336421 (10-Hydroxy-8-nor-2-fenchanone glucoside)
InChI=1/C15H24O7/c1-7-8-2-3-15(4-8,13(7)20)6-21-14-12(19)11(18)10(17)9(5-16)22-14/h7-12,14,16-19H,2-6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O7
Average Mass316.3500 Da
Monoisotopic Mass316.15220 Da
IUPAC Name3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one
Traditional Name3-methyl-1-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)bicyclo[2.2.1]heptan-2-one
CAS Registry NumberNot Available
SMILES
CC1C2CCC(COC3OC(CO)C(O)C(O)C3O)(C2)C1=O
InChI Identifier
InChI=1/C15H24O7/c1-7-8-2-3-15(4-8,13(7)20)6-21-14-12(19)11(18)10(17)9(5-16)22-14/h7-12,14,16-19H,2-6H2,1H3
InChI KeyPDFITCQLYDDVKZ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-0.54ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity74.23 m³·mol⁻¹ChemAxon
Polarizability32.56 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 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