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Showing NP-Card for eka-Nortricyclosantalal (NP0064801)

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Record Information
Version2.0
Created at2022-04-28 09:05:06 UTC
Updated at2022-04-28 09:05:07 UTC
NP-MRD IDNP0064801
Secondary Accession NumbersNone
Natural Product Identification
Common Nameeka-Nortricyclosantalal
Description eka-Nortricyclosantalal is found in Santalum album .
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0064801 (eka-Nortricyclosantalal)


  Mrv1652304282211052D          

 12 14  0  0  1  0            999 V2000
   -0.5068    0.9952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5039    0.0188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9808    0.5433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0552    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.5157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3505    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.1941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9673   -0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -2.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  6  0  0  0
M  END
Download

3D MOL for NP0064801 (eka-Nortricyclosantalal)

     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.9491   -0.1641   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -0.1678   -0.1523 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5866   -0.1845    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4942   -1.3289    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -1.4645    1.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -1.2991    0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5999   -0.9120   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.5605   -0.5590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6148    0.5605    0.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2227   -0.8642    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836    1.0000    0.0511 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0005    2.3960    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054    0.4297   -1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    0.4061   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461   -1.1854   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950    0.7413    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -0.0821    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042   -2.0417   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -2.2855   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140   -1.0069   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -1.4920   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235    1.2036   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    1.1977    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950   -0.8765    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -1.4002    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    3.1105   -0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.4658   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465    2.6838    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  1
 11  8  1  0
  8  7  1  0
  7  6  1  0
  6 10  1  0
 10  9  1  0
  6  2  1  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  9 11  1  0
  2 11  1  0
  9  8  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
  8 22  1  1
  7 20  1  0
  7 21  1  0
  6 19  1  1
 10 24  1  0
 10 25  1  0
  9 23  1  1
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
M  END
Download

3D SDF for NP0064801 (eka-Nortricyclosantalal)


  Mrv1652304282211052D          

 12 14  0  0  1  0            999 V2000
   -0.5068    0.9952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5039    0.0188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9808    0.5433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0552    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.5157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3505    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.1941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9673   -0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -2.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0064801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12[C@H]3C[C@H](C[C@@H]13)[C@]2(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-10(3-4-12)7-5-8-9(6-7)11(8,10)2/h4,7-9H,3,5-6H2,1-2H3/t7-,8+,9-,10-,11+/m0/s1

> <INCHI_KEY>
WTFMBIIXZCPCMT-HPENLJRUSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.248

> <EXACT_MASS>
164.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.861229240307487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2S,3S,4r,6S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]acetaldehyde

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
1.4071545590000003

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.08134612103419

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9572563424331255

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.2328

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2S,3S,4r,6S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0064801 (eka-Nortricyclosantalal)

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PDB for NP0064801 (eka-Nortricyclosantalal)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.946   1.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.941   0.035   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.831   1.014   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.103   1.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.305   0.963   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.654   2.352   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.575  -0.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.806  -1.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.397  -1.892   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.017  -2.503   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.195  -4.033   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.739  -1.282   0.000  0.00  0.00           C+0
CONECT    1    2    3    6                                                  
CONECT    2    1    3    7   12                                             
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   28    0
END

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3D PDB for NP0064801 (eka-Nortricyclosantalal)
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SMILES for NP0064801 (eka-Nortricyclosantalal)
C[C@]12[C@H]3C[C@H](C[C@@H]13)[C@]2(C)CC=O
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INCHI for NP0064801 (eka-Nortricyclosantalal)
InChI=1S/C11H16O/c1-10(3-4-12)7-5-8-9(6-7)11(8,10)2/h4,7-9H,3,5-6H2,1-2H3/t7-,8+,9-,10-,11+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H16O
Average Mass164.2480 Da
Monoisotopic Mass164.12012 Da
IUPAC Name2-[(1R,2S,3S,4r,6S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]acetaldehyde
Traditional Name2-[(1R,2S,3S,4r,6S)-2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl]acetaldehyde
CAS Registry NumberNot Available
SMILES
C[C@]12[C@H]3C[C@H](C[C@@H]13)[C@]2(C)CC=O
InChI Identifier
InChI=1S/C11H16O/c1-10(3-4-12)7-5-8-9(6-7)11(8,10)2/h4,7-9H,3,5-6H2,1-2H3/t7-,8+,9-,10-,11+/m0/s1
InChI KeyWTFMBIIXZCPCMT-HPENLJRUSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Santalum albumPlant
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
logP2.75ALOGPS
logP1.41ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)18.08ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.23 m³·mol⁻¹ChemAxon
Polarizability18.86 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available