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Showing NP-Card for (2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one (NP0196345)

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Record Information
Version2.0
Created at2022-09-04 14:25:29 UTC
Updated at2022-09-04 14:25:29 UTC
NP-MRD IDNP0196345
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Description (2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one is found in Buddleja globosa.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0196345 ((2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one)


  Mrv1652309042216252D          

 16 16  0  0  0  0            999 V2000
   -0.6713   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
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3D MOL for NP0196345 ((2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one)

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3D SDF for NP0196345 ((2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one)

  Mrv1652309042216252D          

 16 16  0  0  0  0            999 V2000
   -0.6713   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9111   -0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC(C)(C)\C=C\C(=O)\C(C)=C\CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8?,13-7+

> <INCHI_KEY>
GIHNTRQPEMKFKO-JUFMAMDUSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.818109714652383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one

> <JCHEM_LOGP>
4.570740889666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.430193218447802

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
72.2184

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0196345 ((2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one)
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PDB for NP0196345 ((2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.253  -0.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.251  -0.641   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.359   0.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.402   2.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.879   2.603   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.292   4.027   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.234   3.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.749   1.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.369   0.866   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.804  -0.611   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.301  -0.973   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.742  -1.727   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.177  -3.204   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.245  -1.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.183  -2.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.686  -2.119   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    2                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0196345 ((2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one)
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SMILES for NP0196345 ((2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one)
CC1=CCC(C)(C)\C=C\C(=O)\C(C)=C\CC1
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INCHI for NP0196345 ((2e,10e)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one)
InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8?,13-7+
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SynonymsNot Available
Chemical FormulaC15H22O
Average Mass218.3400 Da
Monoisotopic Mass218.16707 Da
IUPAC Name(2E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Traditional Name(2E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
CAS Registry NumberNot Available
SMILES
CC1=CCC(C)(C)\C=C\C(=O)\C(C)=C\CC1
InChI Identifier
InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8?,13-7+
InChI KeyGIHNTRQPEMKFKO-JUFMAMDUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Buddleja globosaLOTUS Database
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
logP4.57ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.22 m³·mol⁻¹ChemAxon
Polarizability25.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]