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Showing NP-Card for Eucarvone (NP0046991)

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Record Information
Version1.0
Created at2022-03-17 20:32:50 UTC
Updated at2022-03-17 20:32:50 UTC
NP-MRD IDNP0046991
Secondary Accession NumbersNone
Natural Product Identification
Common NameEucarvone
DescriptionEucarvone belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Eucarvone is found in Artemisia judaica, Artemisia sericea, Asarum sakawanum, Asarum sieboldii, Asiasarum sieboldii , Commiphora gurreh, Crocus sativus, Homalomena occulta, Pinus sylvestris, Rosmarinus officinalis , Salvia vermifolia, Teucrium polium and Zieria arborescens. Eucarvone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046991 (Eucarvone)


  Mrv0541 02241221102D          

 11 11  0  0  0  0            999 V2000
    2.5878    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1874    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
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3D MOL for NP0046991 (Eucarvone)

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3D SDF for NP0046991 (Eucarvone)

  Mrv0541 02241221102D          

 11 11  0  0  0  0            999 V2000
    2.5878    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -1.1874    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046991

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
QNGQIURXCUHNAT-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.43264790177707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6-trimethylcyclohepta-2,4-dien-1-one

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.5512814683333334

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.556599714769079

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.439099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6-trimethylcyclohepta-2,4-dien-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046991 (Eucarvone)
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PDB for NP0046991 (Eucarvone)
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  O   UNK     0       4.831   0.032   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.211   1.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.639   3.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.559   3.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.986   1.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.037  -2.216   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7    2                                                       
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0046991 (Eucarvone)
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SMILES for NP0046991 (Eucarvone)
CC1=CC=CC(C)(C)CC1=O
Download
INCHI for NP0046991 (Eucarvone)
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14O
Average Mass150.2176 Da
Monoisotopic Mass150.10447 Da
IUPAC Name2,6,6-trimethylcyclohepta-2,4-dien-1-one
Traditional Name2,6,6-trimethylcyclohepta-2,4-dien-1-one
CAS Registry Number503-93-5
SMILES
CC1=CC=CC(C)(C)CC1=O
InChI Identifier
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3
InChI KeyQNGQIURXCUHNAT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artemisia judaicaLOTUS Database
Artemisia sericeaLOTUS Database
Asarum sakawanumLOTUS Database
Asarum sieboldiiLOTUS Database
Asiasarum sieboldiiPlant
Commiphora gurrehLOTUS Database
Crocus sativusLOTUS Database
Homalomena occultaLOTUS Database
Pinus sylvestrisLOTUS Database
Ribes nigrumFooDB
Salvia rosmarinusPlant
Salvia vermifoliaLOTUS Database
Teucrium poliumLOTUS Database
Zieria arborescensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMonocyclic monoterpenoids  
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP2.67ALOGPS
logP2.55ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.44 m³·mol⁻¹ChemAxon
Polarizability17.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006880  
KNApSAcK IDC00011013  
Chemspider IDNot Available
KEGG Compound IDC16955  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136330  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available