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Showing NP-Card for Phytuberol (NP0049918)

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Record Information
Version2.0
Created at2022-03-17 21:20:12 UTC
Updated at2022-03-17 21:20:13 UTC
NP-MRD IDNP0049918
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhytuberol
DescriptionPhytuberol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Phytuberol is found in Nicotiana tabacum , Nicotiana undulata, Boeremia exigua and Boeremia foveata. Phytuberol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049918 (Phytuberol)


  Mrv0541 02241221562D          

 18 20  0  0  0  0            999 V2000
   -0.9615   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    1.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  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
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
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3D MOL for NP0049918 (Phytuberol)

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3D SDF for NP0049918 (Phytuberol)

  Mrv0541 02241221562D          

 18 20  0  0  0  0            999 V2000
   -0.9615   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    1.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242    0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    1.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  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
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1CCC2(C)COC3(C)C=COC23C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3

> <INCHI_KEY>
ZOEXGOVAOFIZLY-UHFFFAOYSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.171923601915502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-ol

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.8762977079999992

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.063664985515121

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7709529353356848

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
69.9877

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0049918 (Phytuberol)
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PDB for NP0049918 (Phytuberol)
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      -1.795  -1.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.298  -1.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.897  -1.047   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.243  -2.094   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.291  -1.197   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.842   0.298   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.591   1.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.693   2.693   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.346   1.944   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.346   0.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.149   0.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.646   0.149   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.992   0.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.339   1.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.897  -2.693   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.339   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.890  -0.448   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.244   2.243   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10   15                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   16                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    3    6    9   11                                             
CONECT   11   10   12                                                       
CONECT   12    1   11   13                                                  
CONECT   13   12   14   17   18                                             
CONECT   14   13                                                            
CONECT   15    3                                                            
CONECT   16    6                                                            
CONECT   17   13                                                            
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

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3D PDB for NP0049918 (Phytuberol)
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SMILES for NP0049918 (Phytuberol)
CC(C)(O)C1CCC2(C)COC3(C)C=COC23C1
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INCHI for NP0049918 (Phytuberol)
InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O3
Average Mass252.3493 Da
Monoisotopic Mass252.17254 Da
IUPAC Name2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-ol
Traditional Name2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-ol
CAS Registry Number56857-64-8
SMILES
CC(C)(O)C1CCC2(C)COC3(C)C=COC23C1
InChI Identifier
InChI=1S/C15H24O3/c1-12(2,16)11-5-6-13(3)10-18-14(4)7-8-17-15(13,14)9-11/h7-8,11,16H,5-6,9-10H2,1-4H3
InChI KeyZOEXGOVAOFIZLY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Nicotiana tabacumPlant
Nicotiana undulataLOTUS Database
Phoma exiguaLOTUS Database
Phoma exigua var. foveataLOTUS Database
Solanum tuberosumFooDB
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
  • Sesquiterpenoid
    • 

  • Furofuran
    • 

  • Tetrahydrofuran
    • 

  • Tertiary alcohol
    • 

  • Dihydrofuran
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.6ALOGPS
logP1.88ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.06ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.99 m³·mol⁻¹ChemAxon
Polarizability28.17 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 IDFDB021713  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15601425  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available