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Showing NP-Card for alpha-Santalyl acetate (NP0336688)

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Record Information
Version2.0
Created at2024-09-11 07:25:05 UTC
Updated at2024-09-11 07:25:05 UTC
NP-MRD IDNP0336688
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Santalyl acetate
DescriptionAlpha-Santalyl acetate is also known as a-santalyl acetic acid. Based on a literature review very few articles have been published on alpha-Santalyl acetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336688 (alpha-Santalyl acetate)


  Mrv2104 05262309572D          

 19 21  0  0  0  0            999 V2000
    2.7778    3.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    2.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    3.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
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3D MOL for NP0336688 (alpha-Santalyl acetate)

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3D SDF for NP0336688 (alpha-Santalyl acetate)

  Mrv2104 05262309572D          

 19 21  0  0  0  0            999 V2000
    2.7778    3.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    3.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    2.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4373    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421    2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    3.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279    1.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310    2.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    3.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336688

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC\C(C)=C/CCC1(C)C2CC3C(C2)C13C

> <INCHI_IDENTIFIER>
InChI=1/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-

> <INCHI_KEY>
IXRPKRWXUJOOBZ-WDZFZDKYNA-N

> <FORMULA>
C17H26O2

> <MOLECULAR_WEIGHT>
262.393

> <EXACT_MASS>
262.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
30.813450750410944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate

> <JCHEM_LOGP>
3.261512439999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004991092636715

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
76.62059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336688 (alpha-Santalyl acetate)
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PDB for NP0336688 (alpha-Santalyl 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       5.185   6.939   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.067   7.425   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.893   2.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.140   1.479   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.026   3.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.549   4.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.503   2.943   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.683   0.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.304   3.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.252   5.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.662   5.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.954   6.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.388   2.161   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.692   1.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.799   3.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.287   1.267   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.433   1.859   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.431   4.982   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.365   6.519   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5    6    7                                                       
CONECT    6    5   11                                                       
CONECT    7    5   16                                                       
CONECT    8   13   14                                                       
CONECT    9   13   15                                                       
CONECT   10   11   19                                                       
CONECT   11    1    6   10                                                  
CONECT   12    2   18   19                                                  
CONECT   13    8    9   16                                                  
CONECT   14    8   15   17                                                  
CONECT   15    9   14   17                                                  
CONECT   16    3    7   13   17                                             
CONECT   17    4   14   15   16                                             
CONECT   18   12                                                            
CONECT   19   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

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3D PDB for NP0336688 (alpha-Santalyl acetate)
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SMILES for NP0336688 (alpha-Santalyl acetate)
CC(=O)OC\C(C)=C/CCC1(C)C2CC3C(C2)C13C
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INCHI for NP0336688 (alpha-Santalyl acetate)
InChI=1/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-
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Synonyms
ValueSource
a-Santalyl acetateGenerator
a-Santalyl acetic acidGenerator
alpha-Santalyl acetic acidGenerator
Α-santalyl acetateGenerator
Α-santalyl acetic acidGenerator
Chemical FormulaC17H26O2
Average Mass262.3930 Da
Monoisotopic Mass262.19328 Da
IUPAC Name(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate
Traditional Name(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC\C(C)=C/CCC1(C)C2CC3C(C2)C13C
InChI Identifier
InChI=1/C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4/h6,13-15H,5,7-10H2,1-4H3/b11-6-
InChI KeyIXRPKRWXUJOOBZ-WDZFZDKYNA-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
logP3.26ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity76.62 m³·mol⁻¹ChemAxon
Polarizability30.81 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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