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Showing NP-Card for Albene (NP0085733)

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Record Information
Version2.0
Created at2022-04-29 06:12:51 UTC
Updated at2022-04-29 06:12:51 UTC
NP-MRD IDNP0085733
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlbene
DescriptionUNII-FWK3TL8U3H belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Albene is found in Petasites albus and Petasites hybridus . Based on a literature review very few articles have been published on UNII-FWK3TL8U3H.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085733 (Albene)


  Mrv1652304292208122D          

 12 14  0  0  1  0            999 V2000
    1.8820   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7957    1.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5804    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.4493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.2007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2875    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  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
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
  8 12  1  1  0  0  0
M  END
Download

3D MOL for NP0085733 (Albene)

     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.8154   -1.3992   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -0.8393   -0.1042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3743   -1.2936    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -0.3157    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937    0.9607    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    0.6366   -0.0043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5815    1.3597   -1.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    1.0348    0.7337 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9157    1.0164   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.4687   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -1.1659    0.2654 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0960   -0.2567    1.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -2.3056   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.7226   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -1.7783   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.3381    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -0.3742    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    1.6784    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    1.3742    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.8860   -2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530    1.5083   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    2.3734   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    1.9053    1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    1.2742    0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537    1.6425   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7533   -0.6018   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -0.8474   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -2.1973    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -0.4891    2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -0.2573    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  6
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  6
  2 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8 12  1  0
  2  6  1  0
 12 11  1  0
  8  6  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  5 18  1  0
  5 19  1  0
  4 17  1  0
  3 16  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
 11 28  1  1
 10 26  1  0
 10 27  1  0
  9 24  1  0
  9 25  1  0
  8 23  1  1
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for NP0085733 (Albene)


  Mrv1652304292208122D          

 12 14  0  0  1  0            999 V2000
    1.8820   -0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7957    1.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5804    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.4493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3668    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.2007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2875    0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  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
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
  8 12  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0085733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CC=C[C@]1(C)[C@H]1CC[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18/c1-11-6-3-7-12(11,2)10-5-4-9(11)8-10/h3,6,9-10H,4-5,7-8H2,1-2H3/t9-,10+,11+,12-/m0/s1

> <INCHI_KEY>
HKLBEHRJWPWLOB-QCNOEVLYSA-N

> <FORMULA>
C12H18

> <MOLECULAR_WEIGHT>
162.276

> <EXACT_MASS>
162.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.670367971691295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,6S,7R)-2,6-dimethyltricyclo[5.2.1.0^{2,6}]dec-3-ene

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
3.1262091533333334

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
52.2628

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,7R)-2,6-dimethyltricyclo[5.2.1.0^{2,6}]dec-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0085733 (Albene)

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PDB for NP0085733 (Albene)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       3.513  -1.136   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.352   0.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.352   1.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.817   2.411   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.722   1.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.817  -0.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.513   3.467   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.018   2.705   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.685   1.935   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.685   0.395   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.018  -0.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.403   1.165   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   11                                             
CONECT    3    2    4    7    8                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    3                                                            
CONECT    8    3    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   28    0
END

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3D PDB for NP0085733 (Albene)
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SMILES for NP0085733 (Albene)
C[C@@]12CC=C[C@]1(C)[C@H]1CC[C@@H]2C1
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INCHI for NP0085733 (Albene)
InChI=1S/C12H18/c1-11-6-3-7-12(11,2)10-5-4-9(11)8-10/h3,6,9-10H,4-5,7-8H2,1-2H3/t9-,10+,11+,12-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H18
Average Mass162.2760 Da
Monoisotopic Mass162.14085 Da
IUPAC Name(1S,2S,6S,7R)-2,6-dimethyltricyclo[5.2.1.0^{2,6}]dec-3-ene
Traditional Name(1S,2S,6S,7R)-2,6-dimethyltricyclo[5.2.1.0^{2,6}]dec-3-ene
CAS Registry NumberNot Available
SMILES
C[C@@]12CC=C[C@]1(C)[C@H]1CC[C@@H]2C1
InChI Identifier
InChI=1S/C12H18/c1-11-6-3-7-12(11,2)10-5-4-9(11)8-10/h3,6,9-10H,4-5,7-8H2,1-2H3/t9-,10+,11+,12-/m0/s1
InChI KeyHKLBEHRJWPWLOB-QCNOEVLYSA-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
Petasites albusPlant
Petasites hybridusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMonoterpenoids  
Alternative Parents
Substituents
  • Norbornane monoterpenoid
    • 

  • Monoterpenoid
    • 

  • Polycyclic hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • 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
logP4.76ALOGPS
logP3.13ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity52.26 m³·mol⁻¹ChemAxon
Polarizability19.67 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 IDC00055706  
Chemspider ID9259345  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11084199  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available