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Showing NP-Card for alpha-Santalal (NP0336335)

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Record Information
Version2.0
Created at2024-09-11 05:46:16 UTC
Updated at2024-09-11 05:46:16 UTC
NP-MRD IDNP0336335
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Santalal
DescriptionAlpha-Santalal is also known as α-santalal. Based on a literature review very few articles have been published on alpha-Santalal.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336335 (alpha-Santalal)


  Mrv2104 05262308182D          

 16 18  0  0  0  0            999 V2000
    4.5085    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    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
    3.7356    2.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
M  END
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3D MOL for NP0336335 (alpha-Santalal)

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3D SDF for NP0336335 (alpha-Santalal)

  Mrv2104 05262308182D          

 16 18  0  0  0  0            999 V2000
    4.5085    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686    1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    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
    3.7356    2.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336335

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5-

> <INCHI_KEY>
SHEUEEZGXLCROM-YHYXMXQVNA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.178974324819904

> <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-enal

> <JCHEM_LOGP>
3.134234533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.14784670707806

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.4862

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <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-enal

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336335 (alpha-Santalal)
Download
PDB for NP0336335 (alpha-Santalal)
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       8.416   1.581   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.147   3.046   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.092   1.904   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.925   3.682   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.912   2.500   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.458   3.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.008   0.945   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.928   3.659   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.960   4.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.429   2.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.659   2.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.407   1.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.413   3.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.250   1.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.522   2.283   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.973   5.391   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   14                                                       
CONECT    7   11   12                                                       
CONECT    8   11   13                                                       
CONECT    9   10   16                                                       
CONECT   10    1    5    9                                                  
CONECT   11    7    8   14                                                  
CONECT   12    7   13   15                                                  
CONECT   13    8   12   15                                                  
CONECT   14    2    6   11   15                                             
CONECT   15    3   12   13   14                                             
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

Download
3D PDB for NP0336335 (alpha-Santalal)
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SMILES for NP0336335 (alpha-Santalal)
C\C(C=O)=C\CCC1(C)C2CC3C(C2)C13C
Download
INCHI for NP0336335 (alpha-Santalal)
InChI=1/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5-
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View in JSmol
Synonyms
ValueSource
a-SantalalGenerator
Α-santalalGenerator
Chemical FormulaC15H22O
Average Mass218.3400 Da
Monoisotopic Mass218.16707 Da
IUPAC Name(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-enal
Traditional Name(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-enal
CAS Registry NumberNot Available
SMILES
C\C(C=O)=C\CCC1(C)C2CC3C(C2)C13C
InChI Identifier
InChI=1/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5-
InChI KeySHEUEEZGXLCROM-YHYXMXQVNA-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
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP3.13ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity66.49 m³·mol⁻¹ChemAxon
Polarizability26.18 ųChemAxon
Number of Rings3ChemAxon
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 IDC00021854  
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