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Showing NP-Card for alpha-Santalyl phenylacetate (NP0335976)

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Record Information
Version2.0
Created at2024-09-11 04:08:20 UTC
Updated at2024-09-11 04:08:21 UTC
NP-MRD IDNP0335976
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Santalyl phenylacetate
DescriptionAlpha-Santalyl phenylacetate is also known as α-santalyl phenylacetic acid. Based on a literature review very few articles have been published on alpha-Santalyl phenylacetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335976 (alpha-Santalyl phenylacetate)


  Mrv2104 05262306402D          

 25 28  0  0  0  0            999 V2000
    4.5418    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0572    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    1.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    2.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 16  1  1  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
Download

3D MOL for NP0335976 (alpha-Santalyl phenylacetate)

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3D SDF for NP0335976 (alpha-Santalyl phenylacetate)

  Mrv2104 05262306402D          

 25 28  0  0  0  0            999 V2000
    4.5418    0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0572    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2481   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035    2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    1.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    1.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    1.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3509    1.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    2.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 16  1  1  0  0  0  0
 16  8  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
 22 18  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  2  0  0  0  0
 25 15  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CC3C(C2)C13C

> <INCHI_IDENTIFIER>
InChI=1/C23H30O2/c1-16(15-25-21(24)12-17-9-5-4-6-10-17)8-7-11-22(2)18-13-19-20(14-18)23(19,22)3/h4-6,8-10,18-20H,7,11-15H2,1-3H3/b16-8-

> <INCHI_KEY>
ISBNMFLPVWHCIH-PXNMLYILNA-N

> <FORMULA>
C23H30O2

> <MOLECULAR_WEIGHT>
338.491

> <EXACT_MASS>
338.224580206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.71695854191032

> <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 2-phenylacetate

> <JCHEM_LOGP>
5.095852259666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.097414071938249

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
101.34249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335976 (alpha-Santalyl phenylacetate)
Download
PDB for NP0335976 (alpha-Santalyl phenylacetate)
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       8.478   1.704   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.492   3.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.110   1.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.040   0.291   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.535   1.749   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.530  -0.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.047   3.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.952   2.562   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.519   2.907   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.514   1.148   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.592   3.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.994   3.764   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.338   0.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.038   3.989   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.957   4.321   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.463   2.862   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.009   2.606   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.934   2.389   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.242   1.219   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.303   3.482   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.483   3.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.690   1.644   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.522   2.283   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.988   2.005   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.468   4.621   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   16                                                       
CONECT    9    5   17                                                       
CONECT   10    6   17                                                       
CONECT   11    7   22                                                       
CONECT   12   17   21                                                       
CONECT   13   18   19                                                       
CONECT   14   18   20                                                       
CONECT   15   16   25                                                       
CONECT   16    1    8   15                                                  
CONECT   17    9   10   12                                                  
CONECT   18   13   14   22                                                  
CONECT   19   13   20   23                                                  
CONECT   20   14   19   23                                                  
CONECT   21   12   24   25                                                  
CONECT   22    2   11   18   23                                             
CONECT   23    3   19   20   22                                             
CONECT   24   21                                                            
CONECT   25   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

Download
3D PDB for NP0335976 (alpha-Santalyl phenylacetate)
Download
SMILES for NP0335976 (alpha-Santalyl phenylacetate)
C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CC3C(C2)C13C
Download
INCHI for NP0335976 (alpha-Santalyl phenylacetate)
InChI=1/C23H30O2/c1-16(15-25-21(24)12-17-9-5-4-6-10-17)8-7-11-22(2)18-13-19-20(14-18)23(19,22)3/h4-6,8-10,18-20H,7,11-15H2,1-3H3/b16-8-
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View in JSmol
Synonyms
ValueSource
a-Santalyl phenylacetateGenerator
a-Santalyl phenylacetic acidGenerator
alpha-Santalyl phenylacetic acidGenerator
Α-santalyl phenylacetateGenerator
Α-santalyl phenylacetic acidGenerator
Chemical FormulaC23H30O2
Average Mass338.4910 Da
Monoisotopic Mass338.22458 Da
IUPAC Name(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl 2-phenylacetate
Traditional Name(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl 2-phenylacetate
CAS Registry NumberNot Available
SMILES
C\C(COC(=O)CC1=CC=CC=C1)=C\CCC1(C)C2CC3C(C2)C13C
InChI Identifier
InChI=1/C23H30O2/c1-16(15-25-21(24)12-17-9-5-4-6-10-17)8-7-11-22(2)18-13-19-20(14-18)23(19,22)3/h4-6,8-10,18-20H,7,11-15H2,1-3H3/b16-8-
InChI KeyISBNMFLPVWHCIH-PXNMLYILNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Santalane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic 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
logP5.1ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity101.34 m³·mol⁻¹ChemAxon
Polarizability39.72 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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