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Showing NP-Card for 1,5-Cineole (NP0046264)

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Record Information
Version2.0
Created at2022-03-17 19:55:14 UTC
Updated at2022-03-17 19:55:14 UTC
NP-MRD IDNP0046264
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,5-Cineole
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046264 (1,5-Cineole)


  Mrv0541 02241212502D          

 11 12  0  0  0  0            999 V2000
   -0.5598    0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2743   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5598   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -0.6777    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  1  0  0  0
  1 11  1  1  0  0  0
M  END
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3D MOL for NP0046264 (1,5-Cineole)

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3D SDF for NP0046264 (1,5-Cineole)

  Mrv0541 02241212502D          

 11 12  0  0  0  0            999 V2000
   -0.5598    0.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2743   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -1.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5598   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1546   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2743   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -0.6777    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  1  0  0  0
  1 11  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0046264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CC[C@@]2(C)C[C@@H]1O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)8-4-5-10(3)6-9(8)11-10/h7-9H,4-6H2,1-3H3/t8?,9-,10-/m0/s1

> <INCHI_KEY>
SCBPMTMIWOKDGL-AGROOBSYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.058093808140598

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5S)-1-methyl-4-(propan-2-yl)-6-oxabicyclo[3.1.1]heptane

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.3600217583333327

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.189530366665244

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
45.6507

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S)-4-isopropyl-1-methyl-6-oxabicyclo[3.1.1]heptane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046264 (1,5-Cineole)
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PDB for NP0046264 (1,5-Cineole)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.045   0.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.379  -0.495   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.379  -2.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.045  -2.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.289  -2.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.289  -0.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.045   1.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.045  -4.345   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.289  -5.115   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.379  -5.115   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.045  -1.265   0.000  0.00  0.00           O+0
CONECT    1    2    6    7   11                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3    1                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0046264 (1,5-Cineole)
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SMILES for NP0046264 (1,5-Cineole)
CC(C)C1CC[C@@]2(C)C[C@@H]1O2
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INCHI for NP0046264 (1,5-Cineole)
InChI=1S/C10H18O/c1-7(2)8-4-5-10(3)6-9(8)11-10/h7-9H,4-6H2,1-3H3/t8?,9-,10-/m0/s1
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SynonymsNot Available
Chemical FormulaC10H18O
Average Mass154.2493 Da
Monoisotopic Mass154.13577 Da
IUPAC Name(1S,5S)-1-methyl-4-(propan-2-yl)-6-oxabicyclo[3.1.1]heptane
Traditional Name(1S,5S)-4-isopropyl-1-methyl-6-oxabicyclo[3.1.1]heptane
CAS Registry NumberNot Available
SMILES
CC(C)C1CC[C@@]2(C)C[C@@H]1O2
InChI Identifier
InChI=1S/C10H18O/c1-7(2)8-4-5-10(3)6-9(8)11-10/h7-9H,4-6H2,1-3H3/t8?,9-,10-/m0/s1
InChI KeySCBPMTMIWOKDGL-AGROOBSYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anethum graveolensFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxanes  
Sub ClassNot Available
Direct ParentOxanes  
Alternative Parents
Substituents
  • Oxane
    • 

  • Oxetane
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.41ALOGPS
logP2.36ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.65 m³·mol⁻¹ChemAxon
Polarizability19.06 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003820  
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