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Showing NP-Card for Guaiol acetate (NP0337122)

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Record Information
Version2.0
Created at2024-09-11 09:24:14 UTC
Updated at2024-09-11 09:24:14 UTC
NP-MRD IDNP0337122
Secondary Accession NumbersNone
Natural Product Identification
Common NameGuaiol acetate
Description Based on a literature review very few articles have been published on Guaiol acetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337122 (Guaiol acetate)


  Mrv2104 05262311562D          

 19 20  0  0  0  0            999 V2000
    2.2027    0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    4.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    2.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
Download

3D MOL for NP0337122 (Guaiol acetate)

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3D SDF for NP0337122 (Guaiol acetate)

  Mrv2104 05262311562D          

 19 20  0  0  0  0            999 V2000
    2.2027    0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    4.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    2.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2=C1CC(CCC2C)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3

> <INCHI_KEY>
DRFSOBZVMGLICQ-UHFFFAOYNA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.409

> <EXACT_MASS>
264.208930142

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
31.687181076097676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate

> <JCHEM_LOGP>
3.8582338096666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010767633901923

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
78.3924

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337122 (Guaiol acetate)
Download
PDB for NP0337122 (Guaiol acetate)
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       4.112   0.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.310   6.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.359   8.132   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.120   4.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.712   6.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.956   1.975   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.881   3.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.624   3.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.786   2.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.454   5.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.454   1.632   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.786   4.608   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.399   6.928   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.956   4.750   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.250   2.592   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.250   4.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.916   5.954   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.961   5.495   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.876   7.158   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   17                                                            
CONECT    5   17                                                            
CONECT    6    8   11                                                       
CONECT    7    9   12                                                       
CONECT    8    6   14                                                       
CONECT    9    7   15                                                       
CONECT   10   14   16                                                       
CONECT   11    1    6   15                                                  
CONECT   12    2    7   16                                                  
CONECT   13    3   18   19                                                  
CONECT   14    8   10   17                                                  
CONECT   15    9   11   16                                                  
CONECT   16   10   12   15                                                  
CONECT   17    4    5   14   19                                             
CONECT   18   13                                                            
CONECT   19   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

Download
3D PDB for NP0337122 (Guaiol acetate)
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SMILES for NP0337122 (Guaiol acetate)
CC1CCC2=C1CC(CCC2C)C(C)(C)OC(C)=O
Download
INCHI for NP0337122 (Guaiol acetate)
InChI=1/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3
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View in JSmol
Synonyms
ValueSource
Guaiol acetic acidGenerator
Chemical FormulaC17H28O2
Average Mass264.4090 Da
Monoisotopic Mass264.20893 Da
IUPAC Name2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate
Traditional Name2-(3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl)propan-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC1CCC2=C1CC(CCC2C)C(C)(C)OC(C)=O
InChI Identifier
InChI=1/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3
InChI KeyDRFSOBZVMGLICQ-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
logP3.86ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity78.39 m³·mol⁻¹ChemAxon
Polarizability31.69 ųChemAxon
Number of Rings2ChemAxon
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