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Showing NP-Card for (+)-Verbenone (NP0338386)

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Record Information
Version2.0
Created at2024-09-11 15:11:34 UTC
Updated at2024-09-11 15:11:35 UTC
NP-MRD IDNP0338386
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-Verbenone
Description(+)-Verbenone 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 (+)-Verbenone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338386 ((+)-Verbenone)


  Mrv2104 05262317432D          

 11 12  0  0  0  0            999 V2000
    2.4183    1.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
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3D MOL for NP0338386 ((+)-Verbenone)

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3D SDF for NP0338386 ((+)-Verbenone)

  Mrv2104 05262317432D          

 11 12  0  0  0  0            999 V2000
    2.4183    1.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)C2CC1C2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3

> <INCHI_KEY>
DCSCXTJOXBUFGB-UHFFFAOYNA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.36554472261794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

> <JCHEM_LOGP>
2.2381560493333343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.41880680494523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.725266923599422

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.366299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(-)verbenone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338386 ((+)-Verbenone)
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PDB for NP0338386 ((+)-Verbenone)
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  O   UNK     0       4.514   2.998   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.744   1.664   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.514   0.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.744  -1.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.204  -1.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.434   0.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.204   1.664   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.538   0.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.941   0.964   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.941  -0.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.514  -2.337   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    5    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0338386 ((+)-Verbenone)
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SMILES for NP0338386 ((+)-Verbenone)
CC1=CC(=O)C2CC1C2(C)C
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INCHI for NP0338386 ((+)-Verbenone)
InChI=1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O
Average Mass150.2210 Da
Monoisotopic Mass150.10447 Da
IUPAC Name4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
Traditional Name(-)verbenone
CAS Registry NumberNot Available
SMILES
CC1=CC(=O)C2CC1C2(C)C
InChI Identifier
InChI=1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
InChI KeyDCSCXTJOXBUFGB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Cyclohexenone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.24ChemAxon
pKa (Strongest Acidic)18.42ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.37 m³·mol⁻¹ChemAxon
Polarizability17.37 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 IDNot Available
KNApSAcK IDC00003067  
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 ID78315  
Good Scents IDNot Available
References
General References