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Showing NP-Card for beta-Santalal (NP0335949)

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Record Information
Version2.0
Created at2024-09-11 04:00:31 UTC
Updated at2024-09-11 04:00:31 UTC
NP-MRD IDNP0335949
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-Santalal
DescriptionBeta-Santalal is also known as β-santalal. Based on a literature review very few articles have been published on beta-Santalal.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335949 (beta-Santalal)


  Mrv2104 05262306322D          

 16 17  0  0  0  0            999 V2000
   -0.9961    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
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3D MOL for NP0335949 (beta-Santalal)

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3D SDF for NP0335949 (beta-Santalal)

  Mrv2104 05262306322D          

 16 17  0  0  0  0            999 V2000
   -0.9961    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743    0.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -1.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(C=O)=C\CCC1(C)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1/C15H22O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,10,13-14H,2,4,6-9H2,1,3H3/b11-5-

> <INCHI_KEY>
YFOIGZMLDYUPOI-WZUFQYTHNA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.407938054941695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enal

> <JCHEM_LOGP>
3.5523857383333346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.150004740462544

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
68.24419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335949 (beta-Santalal)
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PDB for NP0335949 (beta-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      -1.859   3.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.344   2.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.894   4.062   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.894   2.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.134   1.858   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.098   2.961   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.409   4.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.445   0.069   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.481   1.307   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.757   0.481   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.757  -1.033   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.997  -1.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.859  -3.512   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.098  -4.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.481  -4.200   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.894  -3.373   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    3    6                                                       
CONECT    8    9                                                            
CONECT    9    2    5    8   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

Download
3D PDB for NP0335949 (beta-Santalal)
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SMILES for NP0335949 (beta-Santalal)
C\C(C=O)=C\CCC1(C)C2CCC(C2)C1=C
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INCHI for NP0335949 (beta-Santalal)
InChI=1/C15H22O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,10,13-14H,2,4,6-9H2,1,3H3/b11-5-
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Synonyms
ValueSource
b-SantalalGenerator
Β-santalalGenerator
Chemical FormulaC15H22O
Average Mass218.3400 Da
Monoisotopic Mass218.16707 Da
IUPAC Name(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enal
Traditional Name(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enal
CAS Registry NumberNot Available
SMILES
C\C(C=O)=C\CCC1(C)C2CCC(C2)C1=C
InChI Identifier
InChI=1/C15H22O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,10,13-14H,2,4,6-9H2,1,3H3/b11-5-
InChI KeyYFOIGZMLDYUPOI-WZUFQYTHNA-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
logP3.55ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity68.24 m³·mol⁻¹ChemAxon
Polarizability26.41 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