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Showing NP-Card for Mustakone (NP0064820)

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Record Information
Version2.0
Created at2022-04-28 09:06:10 UTC
Updated at2022-04-28 09:06:10 UTC
NP-MRD IDNP0064820
Secondary Accession NumbersNone
Natural Product Identification
Common NameMustakone
Description(1R,2S,6S,7R,8S)-1,5-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]Dec-4-en-3-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Mustakone is found in Cyperus articulatus , Cyperus rotundus and Lavandula stoechas. Based on a literature review very few articles have been published on (1R,2S,6S,7R,8S)-1,5-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]Dec-4-en-3-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0064820 (Mustakone)


  Mrv1652304282211062D          

 16 18  0  0  1  0            999 V2000
    0.6577    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.0676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1438   -0.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5424   -0.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6561   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -1.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.5457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9889    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4251   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  6  0  0  0
  2 16  1  0  0  0  0
M  END
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3D MOL for NP0064820 (Mustakone)

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3D SDF for NP0064820 (Mustakone)

  Mrv1652304282211062D          

 16 18  0  0  1  0            999 V2000
    0.6577    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.0676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1438   -0.7790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5424   -0.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6561   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -1.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.5457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9889    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4251   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485    1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  6  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0064820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1CC[C@]2(C)[C@H]3[C@@H]1[C@@H]2C(=O)C=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12+,13+,14-,15+/m0/s1

> <INCHI_KEY>
CTFSUCDHRVDRKG-INMIOYRUSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
51.806591411051215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6S,7R,8S)-1,5-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-4-en-3-one

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.524624765666667

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.762824354079477

> <JCHEM_PKA_STRONGEST_BASIC>
-4.758814287084403

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.4119

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,7R,8S)-8-isopropyl-1,5-dimethyltricyclo[4.4.0.0^{2,7}]dec-4-en-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0064820 (Mustakone)
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PDB for NP0064820 (Mustakone)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.228   0.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.013   1.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.793  -0.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.135  -1.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.879  -0.331   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.225  -1.135   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.407  -2.440   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.178   1.019   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.713   1.230   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.471  -0.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.750  -1.512   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.527  -2.842   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.067  -2.834   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.764  -4.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.810   1.726   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.211   2.140   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    3    9   15                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

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3D PDB for NP0064820 (Mustakone)
Download
SMILES for NP0064820 (Mustakone)
CC(C)[C@@H]1CC[C@]2(C)[C@H]3[C@@H]1[C@@H]2C(=O)C=C3C
Download
INCHI for NP0064820 (Mustakone)
InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12+,13+,14-,15+/m0/s1
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SynonymsNot Available
Chemical FormulaC15H22O
Average Mass218.3400 Da
Monoisotopic Mass218.16707 Da
IUPAC Name(1R,2S,6S,7R,8S)-1,5-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-4-en-3-one
Traditional Name(1R,2S,6S,7R,8S)-8-isopropyl-1,5-dimethyltricyclo[4.4.0.0^{2,7}]dec-4-en-3-one
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1CC[C@]2(C)[C@H]3[C@@H]1[C@@H]2C(=O)C=C3C
InChI Identifier
InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12+,13+,14-,15+/m0/s1
InChI KeyCTFSUCDHRVDRKG-INMIOYRUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cyperus articulatusPlant
Cyperus rotundusPlant
Lavandula stoechasLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Copaane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Cyclohexenone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.58ALOGPS
logP3.52ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)19.76ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.41 m³·mol⁻¹ChemAxon
Polarizability51.81 ųChemAxon
Number of Rings3ChemAxon
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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162991828  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available