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Showing NP-Card for Etaspirene (NP0338046)

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Record Information
Version2.0
Created at2024-09-11 13:36:03 UTC
Updated at2024-09-11 13:36:04 UTC
NP-MRD IDNP0338046
Secondary Accession NumbersNone
Natural Product Identification
Common NameEtaspirene
Description Based on a literature review very few articles have been published on Etaspirene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338046 (Etaspirene)


  Mrv2104 05262316082D          

 15 16  0  0  0  0            999 V2000
    1.6820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
Download

3D MOL for NP0338046 (Etaspirene)

Download
3D SDF for NP0338046 (Etaspirene)

  Mrv2104 05262316082D          

 15 16  0  0  0  0            999 V2000
    1.6820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CCCC(C)(C)C11OC(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3

> <INCHI_KEY>
NHJSLVJXXDHDRV-UHFFFAOYNA-N

> <FORMULA>
C14H22O

> <MOLECULAR_WEIGHT>
206.329

> <EXACT_MASS>
206.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
24.64687725739779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene

> <JCHEM_LOGP>
3.8447438513333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.274510153894273

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
65.4

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338046 (Etaspirene)
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PDB for NP0338046 (Etaspirene)
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       3.140   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.693  -1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.407  -2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   11                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5    1   12                                                       
CONECT    6    7    9                                                       
CONECT    7    6   12                                                       
CONECT    8   10   11                                                       
CONECT    9    6   13                                                       
CONECT   10    8   14                                                       
CONECT   11    2    8   15                                                  
CONECT   12    5    7   14                                                  
CONECT   13    3    4    9   14                                             
CONECT   14   10   12   13   15                                             
CONECT   15   11   14                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0338046 (Etaspirene)
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SMILES for NP0338046 (Etaspirene)
CCC1=CCCC(C)(C)C11OC(C)C=C1
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INCHI for NP0338046 (Etaspirene)
InChI=1/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3
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SynonymsNot Available
Chemical FormulaC14H22O
Average Mass206.3290 Da
Monoisotopic Mass206.16707 Da
IUPAC Name6-ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene
Traditional Name6-ethyl-2,10,10-trimethyl-1-oxaspiro[4.5]deca-3,6-diene
CAS Registry NumberNot Available
SMILES
CCC1=CCCC(C)(C)C11OC(C)C=C1
InChI Identifier
InChI=1/C14H22O/c1-5-12-7-6-9-13(3,4)14(12)10-8-11(2)15-14/h7-8,10-11H,5-6,9H2,1-4H3
InChI KeyNHJSLVJXXDHDRV-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.84ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.4 m³·mol⁻¹ChemAxon
Polarizability24.65 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 ReferencesNot Available