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Showing NP-Card for Norbicycloekasantalal (NP0337638)

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Record Information
Version2.0
Created at2024-09-11 11:43:23 UTC
Updated at2024-09-11 11:43:24 UTC
NP-MRD IDNP0337638
Secondary Accession NumbersNone
Natural Product Identification
Common NameNorbicycloekasantalal
DescriptionNorbicycloekasantalal belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review very few articles have been published on Norbicycloekasantalal.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337638 (Norbicycloekasantalal)


  Mrv2104 05262314152D          

 12 13  0  0  0  0            999 V2000
   -0.7776   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    1.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
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3D MOL for NP0337638 (Norbicycloekasantalal)

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3D SDF for NP0337638 (Norbicycloekasantalal)

  Mrv2104 05262314152D          

 12 13  0  0  0  0            999 V2000
   -0.7776   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    1.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CC=O)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3

> <INCHI_KEY>
DQFZAJLLIXCPGQ-UHFFFAOYNA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.248

> <EXACT_MASS>
164.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.89025411012716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde

> <JCHEM_LOGP>
1.8253057643333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.224727960549018

> <JCHEM_PKA_STRONGEST_BASIC>
-6.964044579665851

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.99079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337638 (Norbicycloekasantalal)
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PDB for NP0337638 (Norbicycloekasantalal)
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      -1.452  -1.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.452  -0.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.640  -1.650   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.716  -3.102   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.263  -2.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.660  -1.386   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.320   0.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.320   2.311   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.640   3.102   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.792   1.254   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.244  -1.518   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7   12                                                  
CONECT    7    2    6    8   11                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    6                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0337638 (Norbicycloekasantalal)
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SMILES for NP0337638 (Norbicycloekasantalal)
CC1(CC=O)C2CCC(C2)C1=C
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INCHI for NP0337638 (Norbicycloekasantalal)
InChI=1/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H16O
Average Mass164.2480 Da
Monoisotopic Mass164.12012 Da
IUPAC Name2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde
Traditional Name2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde
CAS Registry NumberNot Available
SMILES
CC1(CC=O)C2CCC(C2)C1=C
InChI Identifier
InChI=1/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3
InChI KeyDQFZAJLLIXCPGQ-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 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
  • Bicyclic monoterpenoid
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP1.83ChemAxon
pKa (Strongest Acidic)18.22ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.99 m³·mol⁻¹ChemAxon
Polarizability18.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00021856  
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