Np mrd loader

Showing NP-Card for (1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane (NP0196877)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-04 15:02:04 UTC
Updated at2022-09-04 15:02:04 UTC
NP-MRD IDNP0196877
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane
Description(1S,2R,4r,6S)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]Heptane belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane is found in Abies balsamea, Abies grandis, Artemisia annua, Cistus creticus, Larix sukaczewii, Lychnophora ericoides, Marsupella emarginata, Mentha piperita, Picea abies, Picea mariana, Pinus cembra, Piper arboreum, Rhodiola rosea, Tsuga canadensis, Valeriana officinalis and Zingiber officinale. Based on a literature review very few articles have been published on (1S,2R,4r,6S)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]Heptane.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0196877 ((1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane)


  Mrv1652309042217022D          

 10 12  0  0  1  0            999 V2000
    2.5060    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    1.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3901    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    1.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9385    1.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7959    1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    0.6401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5140   -0.0655    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
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
Download

3D MOL for NP0196877 ((1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane)

     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.6433   -0.1155   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    0.0311    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.4767    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    1.4293    0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9488    1.1952    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.0671    0.4796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3491    0.2730   -0.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5488    1.5818   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -0.6909   -0.1363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5830   -2.1501   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -0.2053   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    0.6964   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.0935   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.2571    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.4163    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -0.5761    2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    2.1962    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    0.8373    2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6414    2.0725    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.3606    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -0.0118   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230    2.4463   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    1.6196   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -2.4350   -1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -2.3969   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815   -2.7742    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  6
  9  6  1  0
  6  5  1  0
  5  4  1  0
  4  8  1  0
  8  7  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  7  9  1  0
  2  9  1  0
  7  6  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
  6 20  1  6
  5 18  1  0
  5 19  1  0
  4 17  1  1
  8 22  1  0
  8 23  1  0
  7 21  1  6
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
M  END
Download

3D SDF for NP0196877 ((1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane)


  Mrv1652309042217022D          

 10 12  0  0  1  0            999 V2000
    2.5060    0.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    1.1370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3901    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    1.1646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9385    1.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7959    1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    0.6401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5140   -0.0655    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
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0196877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12[C@H]3C[C@H](C[C@@H]13)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-,10+

> <INCHI_KEY>
RRBYUSWBLVXTQN-UICFKRDXSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.985221219185277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4r,6S)-1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane

> <JCHEM_LOGP>
2.4414439113333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.8918

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4r,6S)-1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0196877 ((1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane)

Download
PDB for NP0196877 ((1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       4.678   0.167   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.273   0.797   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.761  -0.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.003   2.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.595   2.813   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.867   2.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.752   3.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.352   3.511   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.757   1.195   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.959  -0.122   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    4                                                       
CONECT    9    7    6    2   10                                             
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   24    0
END

Download
3D PDB for NP0196877 ((1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane)
Download
SMILES for NP0196877 ((1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane)
C[C@]12[C@H]3C[C@H](C[C@@H]13)C2(C)C
Download
INCHI for NP0196877 ((1s,2r,4r,6s)-1,7,7-trimethyltricyclo[2.2.1.0²,⁶]heptane)
InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-,10+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC10H16
Average Mass136.2380 Da
Monoisotopic Mass136.12520 Da
IUPAC Name(1S,2R,4r,6S)-1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane
Traditional Name(1S,2R,4r,6S)-1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane
CAS Registry NumberNot Available
SMILES
C[C@]12[C@H]3C[C@H](C[C@@H]13)C2(C)C
InChI Identifier
InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-,10+
InChI KeyRRBYUSWBLVXTQN-UICFKRDXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abies balsameaLOTUS Database
Abies grandisLOTUS Database
Artemisia annuaLOTUS Database
Cistus creticusLOTUS Database
Larix sukaczewiiLOTUS Database
Lychnophora ericoidesLOTUS Database
Marsupella emarginataLOTUS Database
Mentha piperitaLOTUS Database
Picea abiesLOTUS Database
Picea marianaLOTUS Database
Pinus cembraLOTUS Database
Piper arboreumLOTUS Database
Rhodiola roseaLOTUS Database
Tsuga canadensisLOTUS Database
Valeriana officinalisLOTUS Database
Zingiber officinaleLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentBicyclic monoterpenoids  
Alternative Parents
Substituents
  • Bornane monoterpenoid
    • 

  • Polycyclic hydrocarbon
    • 

  • Saturated hydrocarbon
    • 

  • 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
logP2.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.89 m³·mol⁻¹ChemAxon
Polarizability16.99 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID32821184  
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 References
  1. LOTUS database [Link]