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Showing NP-Card for Copadiene (NP0064815)

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Record Information
Version2.0
Created at2022-04-28 09:05:57 UTC
Updated at2022-04-28 09:05:57 UTC
NP-MRD IDNP0064815
Secondary Accession NumbersNone
Natural Product Identification
Common NameCopadiene
Description(1R,2S,6R,7S,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]Dec-3-ene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Copadiene is found in Cyperus rotundus . Based on a literature review very few articles have been published on (1R,2S,6R,7S,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[4.4.0.0²,⁷]Dec-3-ene.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0064815 (Copadiene)


  Mrv1652304282211052D          

 15 17  0  0  1  0            999 V2000
    0.6577    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.0676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1438   -0.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5424   -0.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6561   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.5457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9889    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4251   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  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
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  6  0  0  0
M  END
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3D MOL for NP0064815 (Copadiene)

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3D SDF for NP0064815 (Copadiene)

  Mrv1652304282211052D          

 15 17  0  0  1  0            999 V2000
    0.6577    0.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -0.0676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1438   -0.7790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5424   -0.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6561   -0.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.5457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9889    0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.8099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4251   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  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
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0064815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1CC[C@]2(C)[C@H]3C=CC(=C)[C@H]2[C@@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C15H22/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5-6,9,11-14H,3,7-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1

> <INCHI_KEY>
ADVJSMBYHNLAGK-YYFQZIEXSA-N

> <FORMULA>
C15H22

> <MOLECULAR_WEIGHT>
202.341

> <EXACT_MASS>
202.172150708

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.590771788115195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6R,7S,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.7841421763333347

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
65.812

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,7S,8S)-8-isopropyl-1-methyl-5-methylidenetricyclo[4.4.0.0^{2,7}]dec-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0064815 (Copadiene)
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PDB for NP0064815 (Copadiene)
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       1.228   0.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.013   1.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.793  -0.126   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.135  -1.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.879  -0.331   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.225  -1.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.407  -2.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.178   1.019   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.713   1.230   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.471  -0.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.750  -1.512   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.527  -2.842   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.067  -2.834   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.764  -4.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.810   1.726   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    3    9   15                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

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3D PDB for NP0064815 (Copadiene)
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SMILES for NP0064815 (Copadiene)
CC(C)[C@@H]1CC[C@]2(C)[C@H]3C=CC(=C)[C@H]2[C@@H]13
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INCHI for NP0064815 (Copadiene)
InChI=1S/C15H22/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5-6,9,11-14H,3,7-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1
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SynonymsNot Available
Chemical FormulaC15H22
Average Mass202.3410 Da
Monoisotopic Mass202.17215 Da
IUPAC Name(1R,2S,6R,7S,8S)-1-methyl-5-methylidene-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene
Traditional Name(1R,2S,6R,7S,8S)-8-isopropyl-1-methyl-5-methylidenetricyclo[4.4.0.0^{2,7}]dec-3-ene
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1CC[C@]2(C)[C@H]3C=CC(=C)[C@H]2[C@@H]13
InChI Identifier
InChI=1S/C15H22/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5-6,9,11-14H,3,7-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1
InChI KeyADVJSMBYHNLAGK-YYFQZIEXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cyperus rotundusPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Copaane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Branched unsaturated hydrocarbon
    • 

  • 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
logP3.42ALOGPS
logP3.78ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity65.81 m³·mol⁻¹ChemAxon
Polarizability26.59 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound154496371  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available