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Showing NP-Card for Theaspirone (NP0335137)

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Record Information
Version2.0
Created at2024-09-11 00:03:51 UTC
Updated at2024-09-11 00:03:52 UTC
NP-MRD IDNP0335137
Secondary Accession NumbersNone
Natural Product Identification
Common NameTheaspirone
DescriptionTheaspirone belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Theaspirone was first documented in 2019 (PMID: 31257629). Based on a literature review a small amount of articles have been published on Theaspirone (PMID: 36364120) (PMID: 35762564).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335137 (Theaspirone)


  Mrv2104 05262302362D          

 15 16  0  0  0  0            999 V2000
    0.9704    0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
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3D MOL for NP0335137 (Theaspirone)

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3D SDF for NP0335137 (Theaspirone)

  Mrv2104 05262302362D          

 15 16  0  0  0  0            999 V2000
    0.9704    0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -0.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895   -0.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(O1)C(C)=CC(=O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3

> <INCHI_KEY>
AXQMCYYCOKLZPP-UHFFFAOYNA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.301

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.69147684704065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one

> <JCHEM_LOGP>
2.6308093439999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.205274646333412

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.60850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335137 (Theaspirone)
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PDB for NP0335137 (Theaspirone)
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       1.811   1.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.358  -0.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.264  -1.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.869  -0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.869  -3.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.660  -3.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.150  -3.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.452  -2.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.150  -0.905   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.660  -1.509   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.415   0.603   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.754   0.452   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.452   1.962   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.056   2.415   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.509   3.926   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6                                                            
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    2    8   10   12                                             
CONECT   10    6    9                                                       
CONECT   11   12                                                            
CONECT   12    9   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    1   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0335137 (Theaspirone)
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SMILES for NP0335137 (Theaspirone)
CC1CCC2(O1)C(C)=CC(=O)CC2(C)C
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INCHI for NP0335137 (Theaspirone)
InChI=1/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H20O2
Average Mass208.3010 Da
Monoisotopic Mass208.14633 Da
IUPAC Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
Traditional Name2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one
CAS Registry NumberNot Available
SMILES
CC1CCC2(O1)C(C)=CC(=O)CC2(C)C
InChI Identifier
InChI=1/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3
InChI KeyAXQMCYYCOKLZPP-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 cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentCyclohexenones  
Alternative Parents
Substituents
  • Cyclohexenone
    • 

  • Tetrahydrofuran
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.63ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability23.69 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 IDNot Available
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 References
  1. Tan SM, Rees SWP, Jelley RE, Wang J, Fedrizzi B, Barker D: Enantioselective Total Synthesis of (R,R)-Blumenol B and d(9)-(R,R)-Blumenol B. Molecules. 2022 Oct 27;27(21):7294. doi: 10.3390/molecules27217294. [PubMed:36364120  ] 
  2. Zhu J, Niu Y, Xiao Z: Aromatic Profiles and Enantiomeric Distributions of Chiral Volatile Compounds in Pu-Erh Tea. J Agric Food Chem. 2022 Jul 13;70(27):8395-8408. doi: 10.1021/acs.jafc.2c03264.  Epub 2022 Jun 28. [PubMed:35762564  ] 
  3. Bharadwaj S, Lee KE, Dwivedi VD, Yadava U, Kang SG: Computational aided mechanistic understanding of Camellia sinensis bioactive compounds against co-chaperone p23 as potential anticancer agent. J Cell Biochem. 2019 Nov;120(11):19064-19075. doi: 10.1002/jcb.29229. Epub 2019  Jun 30. [PubMed:31257629  ]