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Showing NP-Card for (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside (NP0336765)

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Record Information
Version2.0
Created at2024-09-11 07:44:11 UTC
Updated at2024-09-11 07:44:11 UTC
NP-MRD IDNP0336765
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside
Description(1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on (1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336765 ((1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside)


  Mrv2104 05262310162D          

 24 25  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
Download

3D MOL for NP0336765 ((1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside)

Download
3D SDF for NP0336765 ((1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside)

  Mrv2104 05262310162D          

 24 25  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3

> <INCHI_KEY>
SNALOKSNSOHGKY-UHFFFAOYNA-N

> <FORMULA>
C16H30O8

> <MOLECULAR_WEIGHT>
350.408

> <EXACT_MASS>
350.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53593347986515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.546633420333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.125264757419759

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.201148368999174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835427781575

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
83.1614

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336765 ((1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside)
Download
PDB for NP0336765 ((1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.461   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   16                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    9   10                                                       
CONECT    6   11   17                                                       
CONECT    7   16   18                                                       
CONECT    8    1    3   10                                                  
CONECT    9    4    5   16                                                  
CONECT   10    5    8   23                                                  
CONECT   11    6   12   24                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   23   24                                                  
CONECT   16    2    7    9   22                                             
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   16                                                            
CONECT   23   10   15                                                       
CONECT   24   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Download
3D PDB for NP0336765 ((1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside)
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SMILES for NP0336765 ((1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside)
CC1CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(C)(O)CO
Download
INCHI for NP0336765 ((1S,2R,4R,8S)-p-Menthane-2,8,9-triol 2-glucoside)
InChI=1/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC16H30O8
Average Mass350.4080 Da
Monoisotopic Mass350.19407 Da
IUPAC Name2-{[5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-{[5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC1CCC(CC1OC1OC(CO)C(O)C(O)C1O)C(C)(O)CO
InChI Identifier
InChI=1/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3
InChI KeySNALOKSNSOHGKY-UHFFFAOYNA-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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTerpene glycosides  
Alternative Parents
Substituents
  • Terpene glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Monocyclic monoterpenoid
    • 

  • Monoterpenoid
    • 

  • P-menthane monoterpenoid
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen 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
logP-1.5ChemAxon
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.16 m³·mol⁻¹ChemAxon
Polarizability36.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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