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Showing NP-Card for cis-Sabinene hydrate acetate (NP0046883)

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Record Information
Version2.0
Created at2022-03-17 20:31:06 UTC
Updated at2022-03-17 20:31:06 UTC
NP-MRD IDNP0046883
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-Sabinene hydrate acetate
DescriptionCis-Sabinene hydrate acetate belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. cis-Sabinene hydrate acetate is found in Myristica fragrans, Thymus eriocalyx and Thymus X-porlock. Cis-Sabinene hydrate acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046883 (cis-Sabinene hydrate acetate)


  Mrv1533007131513442D          

 15 16  0  0  1  0            999 V2000
    0.3019    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2425   -1.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  6  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  1  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 11 14  1  1  0  0  0
 15 10  1  0  0  0  0
M  END
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3D MOL for NP0046883 (cis-Sabinene hydrate acetate)

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3D SDF for NP0046883 (cis-Sabinene hydrate acetate)

  Mrv1533007131513442D          

 15 16  0  0  1  0            999 V2000
    0.3019    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2425   -1.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  6  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  1  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 11 14  1  1  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C12C[C@@]1(CC[C@@]2(C)OC(C)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12+/m1/s1

> <INCHI_KEY>
MYCFGFMJUUNKBN-SAIIYOCFSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.770421594607498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl acetate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.3331591129999993

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.011399967254936

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.70590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046883 (cis-Sabinene hydrate acetate)
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PDB for NP0046883 (cis-Sabinene hydrate acetate)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       0.563   3.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.000   5.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.853  -2.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.560  -0.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.091   1.654   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.186   2.900   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.388   1.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.095   3.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.520  -1.902   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.721   0.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.186   0.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.721   2.424   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.186  -2.672   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.520  -0.362   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       2.095  -0.523   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   11                                                            
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7   10   12                                                       
CONECT    8    1    2   12                                                  
CONECT    9    3   13   14                                                  
CONECT   10    7   11   12   15                                             
CONECT   11    4    5   10   14                                             
CONECT   12    6    7    8   10                                             
CONECT   13    9                                                            
CONECT   14    9   11                                                       
CONECT   15   10                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0046883 (cis-Sabinene hydrate acetate)
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SMILES for NP0046883 (cis-Sabinene hydrate acetate)
[H]C12C[C@@]1(CC[C@@]2(C)OC(C)=O)C(C)C
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INCHI for NP0046883 (cis-Sabinene hydrate acetate)
InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12+/m1/s1
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Synonyms
ValueSource
cis-Sabinene hydric acid acetic acidGenerator
Chemical FormulaC12H20O2
Average Mass196.2900 Da
Monoisotopic Mass196.14633 Da
IUPAC Name(2R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl acetate
Traditional Name(2R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-yl acetate
CAS Registry NumberNot Available
SMILES
[H]C12C[C@@]1(CC[C@@]2(C)OC(C)=O)C(C)C
InChI Identifier
InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12+/m1/s1
InChI KeyMYCFGFMJUUNKBN-SAIIYOCFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Myristica fragransLOTUS Database
Origanum majoranaFooDB
Thymus eriocalyxPlant
Thymus X-porlockPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
    • 

  • Thujane monoterpenoid
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP2.95ALOGPS
logP2.33ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.71 m³·mol⁻¹ChemAxon
Polarizability22.77 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 IDFDB006340  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6427493  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available