Np mrd loader

Showing NP-Card for Tuberonone (NP0049478)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 21:13:10 UTC
Updated at2022-03-17 21:13:10 UTC
NP-MRD IDNP0049478
Secondary Accession NumbersNone
Natural Product Identification
Common NameTuberonone
DescriptionTuberonone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Tuberonone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Tuberonone has been detected, but not quantified in, alcoholic beverages and potato. This could make tuberonone a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049478 (Tuberonone)


  Mrv0541 02241208192D          

 17 18  0  0  0  0            999 V2000
   -0.5293   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    1.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
Download

3D MOL for NP0049478 (Tuberonone)

Download
3D SDF for NP0049478 (Tuberonone)

  Mrv0541 02241208192D          

 17 18  0  0  0  0            999 V2000
   -0.5293   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -2.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332   -1.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627    1.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0049478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CC(O)C(=C)C2CCC(C12)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,11-15,17H,3,5-7H2,1-2,4H3

> <INCHI_KEY>
JNIVOKDEGVTPPC-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.517484398244836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[5-hydroxy-4-methylidene-7-(propan-2-yl)-octahydro-1H-inden-1-yl]ethan-1-one

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.5018320570000014

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.429275367592318

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.431252459712475

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2979697911637404

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
68.83279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-hydroxy-7-isopropyl-4-methylidene-octahydroinden-1-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0049478 (Tuberonone)
Download
PDB for NP0049478 (Tuberonone)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.988  -0.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.684  -2.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.836  -2.737   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.140  -4.259   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.509   1.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.749   2.281   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.227   1.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.227   0.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.596  -0.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.053  -1.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.422  -2.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.422  -1.825   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.509  -0.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.270   0.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.227   4.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.836   2.889   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.357   3.042   0.000  0.00  0.00           O+0
CONECT    1    2    8   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3                                                            
CONECT    5    6    9                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    1    7    9                                                  
CONECT    9    5    8   10                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    1   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16    7   15   17                                                  
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

Download
3D PDB for NP0049478 (Tuberonone)
Download
SMILES for NP0049478 (Tuberonone)
CC(C)C1CC(O)C(=C)C2CCC(C12)C(C)=O
Download
INCHI for NP0049478 (Tuberonone)
InChI=1S/C15H24O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,11-15,17H,3,5-7H2,1-2,4H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O2
Average Mass236.3499 Da
Monoisotopic Mass236.17763 Da
IUPAC Name1-[5-hydroxy-4-methylidene-7-(propan-2-yl)-octahydro-1H-inden-1-yl]ethan-1-one
Traditional Name1-(5-hydroxy-7-isopropyl-4-methylidene-octahydroinden-1-yl)ethanone
CAS Registry Number147545-38-8
SMILES
CC(C)C1CC(O)C(=C)C2CCC(C12)C(C)=O
InChI Identifier
InChI=1S/C15H24O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,11-15,17H,3,5-7H2,1-2,4H3
InChI KeyJNIVOKDEGVTPPC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum tuberosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Oplopane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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
logP2.07ALOGPS
logP2.5ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)18.43ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.83 m³·mol⁻¹ChemAxon
Polarizability27.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039688  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019317  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752706  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References