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Showing NP-Card for (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside (NP0338013)

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Record Information
Version2.0
Created at2024-09-11 13:27:08 UTC
Updated at2024-09-11 13:27:08 UTC
NP-MRD IDNP0338013
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside
Description Based on a literature review very few articles have been published on (1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338013 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)


  Mrv2104 05262315592D          

 23 25  0  0  0  0            999 V2000
   -2.3632   -0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -0.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -1.7853    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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
Download

3D MOL for NP0338013 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

Download
3D SDF for NP0338013 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)

  Mrv2104 05262315592D          

 23 25  0  0  0  0            999 V2000
   -2.3632   -0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -1.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175   -0.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0175    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -1.7853    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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CC(C)(CC2O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3

> <INCHI_KEY>
LDPSEQUXUZQNEM-UHFFFAOYNA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.393

> <EXACT_MASS>
332.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.72833390934281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({5-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.9342350983333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19249546677445

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209647915114354

> <JCHEM_PKA_STRONGEST_BASIC>
-2.839635013129273

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
79.1661

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-({5-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338013 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)
Download
PDB for NP0338013 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-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      -4.411  -0.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.411  -1.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.078  -2.413   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.748  -1.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.748  -0.101   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.078   0.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.747  -2.413   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.078   2.208   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.412   0.669   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.748  -3.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.207  -1.642   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.680  -0.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.129   0.669   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.899  -0.664   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.438  -0.664   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.206   0.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.438   1.997   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.899   1.997   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.131   3.333   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.209   3.333   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.747   0.669   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.209  -1.997   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.438  -3.333   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10   11                                             
CONECT    5    4    6    9                                                  
CONECT    6    1    5    8   12                                             
CONECT    7    2                                                            
CONECT    8    6                                                            
CONECT    9    5   13                                                       
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    3    6                                                       
CONECT   13    9   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21   16                                                            
CONECT   22   15   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

Download
3D PDB for NP0338013 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)
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SMILES for NP0338013 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)
CC1(C)C2CC(C)(CC2O)C1OC1OC(CO)C(O)C(O)C1O
Download
INCHI for NP0338013 ((1R,2S,4R,5S)-2,5-Fenchanediol 2-O-b-D-glucoside)
InChI=1/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H28O7
Average Mass332.3930 Da
Monoisotopic Mass332.18350 Da
IUPAC Name2-({5-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({5-hydroxy-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC1(C)C2CC(C)(CC2O)C1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C16H28O7/c1-15(2)7-4-16(3,5-8(7)18)14(15)23-13-12(21)11(20)10(19)9(6-17)22-13/h7-14,17-21H,4-6H2,1-3H3
InChI KeyLDPSEQUXUZQNEM-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-0.93ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.17 m³·mol⁻¹ChemAxon
Polarizability34.73 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