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Showing NP-Card for Sugeonol (NP0337204)

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Record Information
Version2.0
Created at2024-09-11 09:48:53 UTC
Updated at2024-09-11 09:48:54 UTC
NP-MRD IDNP0337204
Secondary Accession NumbersNone
Natural Product Identification
Common NameSugeonol
Description Based on a literature review very few articles have been published on Sugeonol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337204 (Sugeonol)


  Mrv2104 05262312212D          

 17 19  0  0  0  0            999 V2000
    2.5472   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    3.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
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3D MOL for NP0337204 (Sugeonol)

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3D SDF for NP0337204 (Sugeonol)

  Mrv2104 05262312212D          

 17 19  0  0  0  0            999 V2000
    2.5472   -0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    1.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    1.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579    1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    3.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C(O)C3=C(C)C(=O)CC13C2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3

> <INCHI_KEY>
BOBZQUWDNGGBHD-UHFFFAOYNA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.65097502185862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-4,10,11,11-tetramethyltricyclo[5.3.1.0^{1,5}]undec-4-en-3-one

> <JCHEM_LOGP>
2.2373596633333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.265028924970103

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1202763482180758

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.5595

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-4,10,11,11-tetramethyltricyclo[5.3.1.0^{1,5}]undec-4-en-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337204 (Sugeonol)
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PDB for NP0337204 (Sugeonol)
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       4.755  -0.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   4.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.224   2.185   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.783   2.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.729   1.426   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.885   3.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.571   1.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.073   1.138   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.578   3.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.649   4.159   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.249   2.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.102   3.699   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.226   4.867   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.401   3.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.804   2.219   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.151   1.445   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.966   6.370   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7   11   15                                                       
CONECT    8    1    5   15                                                  
CONECT    9    2   11   12                                                  
CONECT   10    6   13   14                                                  
CONECT   11    7    9   16                                                  
CONECT   12    9   13   15                                                  
CONECT   13   10   12   17                                                  
CONECT   14    3    4   10   15                                             
CONECT   15    7    8   12   14                                             
CONECT   16   11                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

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3D PDB for NP0337204 (Sugeonol)
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SMILES for NP0337204 (Sugeonol)
CC1CCC2C(O)C3=C(C)C(=O)CC13C2(C)C
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INCHI for NP0337204 (Sugeonol)
InChI=1/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3
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SynonymsNot Available
Chemical FormulaC15H22O2
Average Mass234.3390 Da
Monoisotopic Mass234.16198 Da
IUPAC Name6-hydroxy-4,10,11,11-tetramethyltricyclo[5.3.1.0^{1,5}]undec-4-en-3-one
Traditional Name6-hydroxy-4,10,11,11-tetramethyltricyclo[5.3.1.0^{1,5}]undec-4-en-3-one
CAS Registry NumberNot Available
SMILES
CC1CCC2C(O)C3=C(C)C(=O)CC13C2(C)C
InChI Identifier
InChI=1/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3
InChI KeyBOBZQUWDNGGBHD-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
logP2.24ChemAxon
pKa (Strongest Acidic)14.27ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.56 m³·mol⁻¹ChemAxon
Polarizability26.65 ųChemAxon
Number of Rings3ChemAxon
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