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Showing NP-Card for (4alpha,10alpha)-1(5),6-Guaiadiene (NP0335293)

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Record Information
Version2.0
Created at2024-09-11 00:56:15 UTC
Updated at2024-09-11 00:56:15 UTC
NP-MRD IDNP0335293
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4alpha,10alpha)-1(5),6-Guaiadiene
Description(4Alpha,10alpha)-1(5),6-Guaiadiene is also known as (4α,10α)-1(5),6-guaiadiene. Based on a literature review very few articles have been published on (4alpha,10alpha)-1(5),6-Guaiadiene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335293 ((4alpha,10alpha)-1(5),6-Guaiadiene)


  Mrv2104 05262303282D          

 15 16  0  0  0  0            999 V2000
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
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3D MOL for NP0335293 ((4alpha,10alpha)-1(5),6-Guaiadiene)

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3D SDF for NP0335293 ((4alpha,10alpha)-1(5),6-Guaiadiene)

  Mrv2104 05262303282D          

 15 16  0  0  0  0            999 V2000
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC2=C(CCC2C)C(C)CC1

> <INCHI_IDENTIFIER>
InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3

> <INCHI_KEY>
YLPOFTFBOIPYLE-UHFFFAOYNA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.305620897834405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
4.404689873

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.3318

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-1,4-dimethyl-1,2,3,4,5,6-hexahydroazulene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335293 ((4alpha,10alpha)-1(5),6-Guaiadiene)
Download
PDB for NP0335293 ((4alpha,10alpha)-1(5),6-Guaiadiene)
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      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.923  -1.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615  -1.154   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.385   0.078   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.769   1.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.693   2.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.233   2.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.923   3.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.615   3.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.615   1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.847   1.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.233   1.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.079  -2.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.539  -2.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.769  -3.926   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11    1   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    3   13   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0335293 ((4alpha,10alpha)-1(5),6-Guaiadiene)
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SMILES for NP0335293 ((4alpha,10alpha)-1(5),6-Guaiadiene)
CC(C)C1=CC2=C(CCC2C)C(C)CC1
Download
INCHI for NP0335293 ((4alpha,10alpha)-1(5),6-Guaiadiene)
InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3
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View in JSmol
Synonyms
ValueSource
(4a,10a)-1(5),6-GuaiadieneGenerator
(4Α,10α)-1(5),6-guaiadieneGenerator
Chemical FormulaC15H24
Average Mass204.3570 Da
Monoisotopic Mass204.18780 Da
IUPAC Name1,4-dimethyl-7-(propan-2-yl)-1,2,3,4,5,6-hexahydroazulene
Traditional Name7-isopropyl-1,4-dimethyl-1,2,3,4,5,6-hexahydroazulene
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC2=C(CCC2C)C(C)CC1
InChI Identifier
InChI=1/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-12H,5-8H2,1-4H3
InChI KeyYLPOFTFBOIPYLE-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
logP4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.33 m³·mol⁻¹ChemAxon
Polarizability26.31 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 ReferencesNot Available