Np mrd loader

Showing NP-Card for (1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside (NP0336410)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 06:08:33 UTC
Updated at2024-09-11 06:08:33 UTC
NP-MRD IDNP0336410
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336410 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)


  Mrv2104 05262308402D          

 23 25  0  0  0  0            999 V2000
    1.6005    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    4.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280    2.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    4.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  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  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
Download

3D MOL for NP0336410 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

Download
3D SDF for NP0336410 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)

  Mrv2104 05262308402D          

 23 25  0  0  0  0            999 V2000
    1.6005    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059    4.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    3.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3990    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411    2.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280    2.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    4.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    3.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  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  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O

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

> <INCHI_KEY>
HVTLBEUPVKSBIB-UHFFFAOYNA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.393

> <EXACT_MASS>
332.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.804648169093625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-1.182407015999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.184334491680197

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208345584521698

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978978933592712

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
79.4396

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-hydroxy-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336410 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)
Download
PDB for NP0336410 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)
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       2.988   7.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.424   9.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.984   2.998   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.812   5.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.515   5.650   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.279   3.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.519   7.827   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.945   4.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.145   4.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.610   6.896   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.945   5.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.611   6.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.278   5.945   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.278   4.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.610   4.405   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.145   6.420   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.612   4.405   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.086   8.361   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.279   6.715   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.611   8.255   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.944   6.715   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.611   3.635   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.944   3.635   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3   15                                                            
CONECT    4    9   16                                                       
CONECT    5   10   15                                                       
CONECT    6    8   17                                                       
CONECT    7    1    2   16                                                  
CONECT    8    6   11   22                                                  
CONECT    9    4   15   16                                                  
CONECT   10    5   16   18                                                  
CONECT   11    8   12   19                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   22   23                                                  
CONECT   15    3    5    9   23                                             
CONECT   16    4    7    9   10                                             
CONECT   17    6                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    8   14                                                       
CONECT   23   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

Download
3D PDB for NP0336410 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)
Download
SMILES for NP0336410 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)
CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O
Download
INCHI for NP0336410 ((1S,2S,4S,5S)-2,4-Thujanediol 4-O-beta-D-Glucopyranoside)
InChI=1/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC16H28O7
Average Mass332.3930 Da
Monoisotopic Mass332.18350 Da
IUPAC Name2-{[4-hydroxy-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({4-hydroxy-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC(C)C12CC1C(C)(CC2O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1/C16H28O7/c1-7(2)16-4-9(16)15(3,5-10(16)18)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3
InChI KeyHVTLBEUPVKSBIB-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-1.2ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area119.61 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity79.44 m³·mol⁻¹ChemAxon
Polarizability34.8 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available