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Showing NP-Card for 1(10),11-Eremophiladiene-2,9-dione (NP0335641)

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Record Information
Version2.0
Created at2024-09-11 02:32:56 UTC
Updated at2024-09-11 02:32:56 UTC
NP-MRD IDNP0335641
Secondary Accession NumbersNone
Natural Product Identification
Common Name1(10),11-Eremophiladiene-2,9-dione
Description Based on a literature review very few articles have been published on 1(10),11-Eremophiladiene-2,9-dione.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335641 (1(10),11-Eremophiladiene-2,9-dione)


  Mrv2104 05262305052D          

 17 18  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17 14  2  0  0  0  0
M  END
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3D MOL for NP0335641 (1(10),11-Eremophiladiene-2,9-dione)

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3D SDF for NP0335641 (1(10),11-Eremophiladiene-2,9-dione)

  Mrv2104 05262305052D          

 17 18  0  0  0  0            999 V2000
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  2  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(=O)C=C2C(=O)CC(CC12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C15H20O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11H,1,5-6,8H2,2-4H3

> <INCHI_KEY>
CEDQTRQWBOXWOT-UHFFFAOYNA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.323

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.385029994049987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,7-dione

> <JCHEM_LOGP>
3.032553451333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.618221091871996

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
68.7637

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4a,5-dimethyl-3-(prop-1-en-2-yl)-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335641 (1(10),11-Eremophiladiene-2,9-dione)
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PDB for NP0335641 (1(10),11-Eremophiladiene-2,9-dione)
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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   15                                                            
CONECT    5   10   12                                                       
CONECT    6   11   14                                                       
CONECT    7   12   13                                                       
CONECT    8   11   15                                                       
CONECT    9    1    2   11                                                  
CONECT   10    3    5   15                                                  
CONECT   11    6    8    9                                                  
CONECT   12    5    7   16                                                  
CONECT   13    7   14   15                                                  
CONECT   14    6   13   17                                                  
CONECT   15    4    8   10   13                                             
CONECT   16   12                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

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3D PDB for NP0335641 (1(10),11-Eremophiladiene-2,9-dione)
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SMILES for NP0335641 (1(10),11-Eremophiladiene-2,9-dione)
CC1CC(=O)C=C2C(=O)CC(CC12C)C(C)=C
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INCHI for NP0335641 (1(10),11-Eremophiladiene-2,9-dione)
InChI=1/C15H20O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11H,1,5-6,8H2,2-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H20O2
Average Mass232.3230 Da
Monoisotopic Mass232.14633 Da
IUPAC Name4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,7-dione
Traditional Name4a,5-dimethyl-3-(prop-1-en-2-yl)-3,4,5,6-tetrahydro-2H-naphthalene-1,7-dione
CAS Registry NumberNot Available
SMILES
CC1CC(=O)C=C2C(=O)CC(CC12C)C(C)=C
InChI Identifier
InChI=1/C15H20O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11H,1,5-6,8H2,2-4H3
InChI KeyCEDQTRQWBOXWOT-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
logP3.03ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.76 m³·mol⁻¹ChemAxon
Polarizability26.39 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