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Showing NP-Card for Lepalol (NP0048101)

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Record Information
Version2.0
Created at2022-03-17 20:51:05 UTC
Updated at2022-03-17 20:51:06 UTC
NP-MRD IDNP0048101
Secondary Accession NumbersNone
Natural Product Identification
Common NameLepalol
Description Lepalol is found in Artemisia salsoloides, Ledum polustre and Rhododendron groenlandicum.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048101 (Lepalol)


  Mrv0541 02241210032D          

 12 12  0  0  0  0            999 V2000
    0.4536    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0048101 (Lepalol)

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3D SDF for NP0048101 (Lepalol)

  Mrv0541 02241210032D          

 12 12  0  0  0  0            999 V2000
    0.4536    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7838   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(O)CCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7,10-11H,1,3-4H2,2H3

> <INCHI_KEY>
YIVMCXYIUTUOOZ-UHFFFAOYSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.217

> <EXACT_MASS>
166.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.58887162704654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(furan-3-yl)-2-methylpent-1-en-3-ol

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.113749604

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.629843806264539

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4848152562798766

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
47.8582

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(furan-3-yl)-2-methylpent-1-en-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048101 (Lepalol)
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PDB for NP0048101 (Lepalol)
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       0.847   1.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.771   2.618   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.847   3.851   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.538   3.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.538   1.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.771   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.617  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.230  -1.386   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.155  -0.923   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.155  -3.697   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.230  -2.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.463  -3.851   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    8   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0048101 (Lepalol)
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SMILES for NP0048101 (Lepalol)
CC(=C)C(O)CCC1=COC=C1
Download
INCHI for NP0048101 (Lepalol)
InChI=1S/C10H14O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7,10-11H,1,3-4H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O2
Average Mass166.2170 Da
Monoisotopic Mass166.09938 Da
IUPAC Name5-(furan-3-yl)-2-methylpent-1-en-3-ol
Traditional Name5-(furan-3-yl)-2-methylpent-1-en-3-ol
CAS Registry Number72075-28-6
SMILES
CC(=C)C(O)CCC1=COC=C1
InChI Identifier
InChI=1S/C10H14O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7,10-11H,1,3-4H2,2H3
InChI KeyYIVMCXYIUTUOOZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia salsoloidesLOTUS Database
Chamaemelum nobileFooDB
Ledum polustrePlant
Rhododendron groenlandicumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP1.87ALOGPS
logP2.11ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.86 m³·mol⁻¹ChemAxon
Polarizability18.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013600  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound557594  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available