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Showing NP-Card for p-Mentha-1(6),8-dien-3-ol (NP0336513)

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Record Information
Version2.0
Created at2024-09-11 06:37:31 UTC
Updated at2024-09-11 06:37:32 UTC
NP-MRD IDNP0336513
Secondary Accession NumbersNone
Natural Product Identification
Common Namep-Mentha-1(6),8-dien-3-ol
Description Based on a literature review very few articles have been published on p-Mentha-1(6),8-dien-3-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336513 (p-Mentha-1(6),8-dien-3-ol)


  Mrv2104 05262309092D          

 11 11  0  0  0  0            999 V2000
   -1.6500   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
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3D MOL for NP0336513 (p-Mentha-1(6),8-dien-3-ol)

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3D SDF for NP0336513 (p-Mentha-1(6),8-dien-3-ol)

  Mrv2104 05262309092D          

 11 11  0  0  0  0            999 V2000
   -1.6500   -1.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CC=C(C)CC1O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h4,9-11H,1,5-6H2,2-3H3

> <INCHI_KEY>
ZTDBSRAQWPKHIO-UHFFFAOYNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.368934700236526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-ol

> <JCHEM_LOGP>
1.9110478546666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.374572539924213

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8853619710371489

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.0728

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336513 (p-Mentha-1(6),8-dien-3-ol)
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PDB for NP0336513 (p-Mentha-1(6),8-dien-3-ol)
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      -3.080  -2.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.414  -2.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.414  -4.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -5.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -4.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746  -2.805   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -0.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.080  -6.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.746  -7.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.414  -7.425   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.747  -5.115   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0336513 (p-Mentha-1(6),8-dien-3-ol)
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SMILES for NP0336513 (p-Mentha-1(6),8-dien-3-ol)
CC(=C)C1CC=C(C)CC1O
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INCHI for NP0336513 (p-Mentha-1(6),8-dien-3-ol)
InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h4,9-11H,1,5-6H2,2-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16O
Average Mass152.2370 Da
Monoisotopic Mass152.12012 Da
IUPAC Name3-methyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-ol
Traditional Name3-methyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-ol
CAS Registry NumberNot Available
SMILES
CC(=C)C1CC=C(C)CC1O
InChI Identifier
InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h4,9-11H,1,5-6H2,2-3H3
InChI KeyZTDBSRAQWPKHIO-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
logP1.91ChemAxon
pKa (Strongest Acidic)19.37ChemAxon
pKa (Strongest Basic)-0.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.07 m³·mol⁻¹ChemAxon
Polarizability18.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 ReferencesNot Available