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Showing NP-Card for 7,8-Dehydro-3,4-dihydro-beta-ionol (NP0337966)

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Record Information
Version2.0
Created at2024-09-11 13:14:54 UTC
Updated at2024-09-11 13:14:54 UTC
NP-MRD IDNP0337966
Secondary Accession NumbersNone
Natural Product Identification
Common Name7,8-Dehydro-3,4-dihydro-beta-ionol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337966 (7,8-Dehydro-3,4-dihydro-beta-ionol)


  Mrv2104 05262315472D          

 14 14  0  0  0  0            999 V2000
   -2.1438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  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
 11 13  1  0  0  0  0
M  END
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3D MOL for NP0337966 (7,8-Dehydro-3,4-dihydro-beta-ionol)

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3D SDF for NP0337966 (7,8-Dehydro-3,4-dihydro-beta-ionol)

  Mrv2104 05262315472D          

 14 14  0  0  0  0            999 V2000
   -2.1438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  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
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CCC1=C(C)C=CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,7-9H2,1-4H3

> <INCHI_KEY>
WPGXAVCJKGSOBD-UHFFFAOYNA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.318

> <EXACT_MASS>
194.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.015992886444735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-ol

> <JCHEM_LOGP>
2.8863911743333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.716205174621084

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6107318566207374

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
62.9764

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dehydrodihydroionol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337966 (7,8-Dehydro-3,4-dihydro-beta-ionol)
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PDB for NP0337966 (7,8-Dehydro-3,4-dihydro-beta-ionol)
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      -4.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.002  -1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.668   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -1.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.668  -2.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.437   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.898   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.668   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.668   2.309   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.000  -2.309   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    4    7    8                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6   14                                                  
CONECT    6    2    5                                                       
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0337966 (7,8-Dehydro-3,4-dihydro-beta-ionol)
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SMILES for NP0337966 (7,8-Dehydro-3,4-dihydro-beta-ionol)
CC(O)CCC1=C(C)C=CCC1(C)C
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INCHI for NP0337966 (7,8-Dehydro-3,4-dihydro-beta-ionol)
InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,7-9H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H22O
Average Mass194.3180 Da
Monoisotopic Mass194.16707 Da
IUPAC Name4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-ol
Traditional Namedehydrodihydroionol
CAS Registry NumberNot Available
SMILES
CC(O)CCC1=C(C)C=CCC1(C)C
InChI Identifier
InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6,11,14H,7-9H2,1-4H3
InChI KeyWPGXAVCJKGSOBD-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
logP2.89ChemAxon
pKa (Strongest Acidic)17.72ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.98 m³·mol⁻¹ChemAxon
Polarizability24.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available