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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
DescriptionNot Available
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

$$$$

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3D-SDF for NP0336335 (alpha-Santalal)
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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

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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
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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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SynonymsNot Available
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
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
logP3.13ChemAxon
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
External LinksNot Available
References
General ReferencesNot Available