NP-MRD: Showing NP-Card for (6S,9S)-Theaspirone (NP0341764)

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Record Information

Version

2.0

Created at

2024-09-12 10:45:30 UTC

Updated at

2024-09-27 09:00:02 UTC

NP-MRD ID

NP0341764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6S,9S)-Theaspirone

Description

Theaspirone B 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. Based on a literature review very few articles have been published on Theaspirone B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272313172D          

 15 16  0  0  0  0            999 V2000
   -2.1042   -0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5332   -1.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522    0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    0.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -0.4369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6802   -0.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  1  0  0  0
 13 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(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/t10-,13-/s2

> <INCHI_KEY>
AXQMCYYCOKLZPP-RLQDDWLSNA-N

> <FORMULA>
C13H20O2

> <MOLECULAR_WEIGHT>
208.301

> <EXACT_MASS>
208.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.684621964006652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5S)-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>
(2R,5S)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.928  -0.046   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.262  -0.816   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.262  -2.356   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.928  -3.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.594  -2.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.594  -0.816   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.595  -3.126   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.958   1.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.897   1.099   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.348   0.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.118  -2.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.578  -2.280   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.102  -0.816   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.270  -0.116   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.450  -3.386   0.000  0.00  0.00           C+0
CONECT    1    2    6    8    9                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    1   10   11                                             
CONECT    7    3                                                            
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10   13    6                                                       
CONECT   11   12    6                                                       
CONECT   12   11   13                                                       
CONECT   13   12   10   14                                                  
CONECT   14   13                                                            
CONECT   15    5                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₂₀O₂

Average Mass

208.3010 Da

Monoisotopic Mass

208.14633 Da

IUPAC Name

(2R,5S)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one

Traditional Name

(2R,5S)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-6-en-8-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(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/t10-,13-/s2

InChI Key

AXQMCYYCOKLZPP-RLQDDWLSNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This 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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Oxolane
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.63	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	60.61 m³·mol⁻¹	ChemAxon
Polarizability	23.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (6S,9S)-Theaspirone (NP0341764)

MOL for NP0341764 ((6S,9S)-Theaspirone)

3D MOL for NP0341764 ((6S,9S)-Theaspirone)

3D SDF for NP0341764 ((6S,9S)-Theaspirone)

3D-SDF for NP0341764 ((6S,9S)-Theaspirone)

PDB for NP0341764 ((6S,9S)-Theaspirone)

3D PDB for NP0341764 ((6S,9S)-Theaspirone)

SMILES for NP0341764 ((6S,9S)-Theaspirone)

INCHI for NP0341764 ((6S,9S)-Theaspirone)

Structure for NP0341764 ((6S,9S)-Theaspirone)

3D Structure for NP0341764 ((6S,9S)-Theaspirone)