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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
DescriptionNot Available
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
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
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
External LinksNot Available
References
General ReferencesNot Available