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Showing NP-Card for cis-Pinane (NP0046890)

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Record Information
Version2.0
Created at2022-03-17 20:31:12 UTC
Updated at2022-03-17 20:31:13 UTC
NP-MRD IDNP0046890
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-Pinane
DescriptionCis-Pinane, also known as dihydropinene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, cis-pinane is considered to be an isoprenoid lipid molecule. cis-Pinane is found in Foeniculum vulgare and Pinus elliottii. Cis-Pinane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046890 (cis-Pinane)


  Mrv0541 02241221192D          

 10 11  0  0  0  0            999 V2000
   -0.7662    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for NP0046890 (cis-Pinane)

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3D SDF for NP0046890 (cis-Pinane)

  Mrv0541 02241221192D          

 10 11  0  0  0  0            999 V2000
   -0.7662    0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032    0.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  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
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2CC1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3

> <INCHI_KEY>
XOKSLPVRUOBDEW-UHFFFAOYSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.2499

> <EXACT_MASS>
138.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.83218349698363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6-trimethylbicyclo[3.1.1]heptane

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.207240927666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.8723

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046890 (cis-Pinane)
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PDB for NP0046890 (cis-Pinane)
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      -1.430   1.814   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.286   0.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.431  -0.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.803   1.779   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.892   0.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.803  -0.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.939   0.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.939   0.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.939   1.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.706  -0.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0046890 (cis-Pinane)
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SMILES for NP0046890 (cis-Pinane)
CC1CCC2CC1C2(C)C
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INCHI for NP0046890 (cis-Pinane)
InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3
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Synonyms
ValueSource
DihydropineneChEBI
(1alpha,2alpha,5alpha)-Isomer OF pinaneMeSH
Pinane, (1S-(1alpha,2beta,5alpha))-((-)-cis)-isomerMeSH
Pinane, (1R-(1alpha,2beta,5alpha))-isomerMeSH
(-)-cis-PinaneMeSH
Pinane, (1alpha,3beta,5alpha)-(cis)-isomerMeSH
Chemical FormulaC10H18
Average Mass138.2499 Da
Monoisotopic Mass138.14085 Da
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]heptane
Traditional Namepinane
CAS Registry Number473-55-2
SMILES
CC1CCC2CC1C2(C)C
InChI Identifier
InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3
InChI KeyXOKSLPVRUOBDEW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anethum foeniculumPlant
Origanum onitesFooDB
Pinus elliottiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Pinane monoterpenoid
    • 

  • Bicyclic monoterpenoid
    • 

  • Polycyclic hydrocarbon
    • 

  • Saturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
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
logP4.04ALOGPS
logP3.21ChemAxon
logS-4.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.87 m³·mol⁻¹ChemAxon
Polarizability17.83 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 IDFDB006371  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10129  
PDB IDNot Available
ChEBI ID35710  
Good Scents IDNot Available
References
General ReferencesNot Available