Np mrd loader

Showing NP-Card for alpha-Copaen-11-ol (NP0064816)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 09:05:59 UTC
Updated at2022-04-28 09:05:59 UTC
NP-MRD IDNP0064816
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Copaen-11-ol
Description2-[(1S,2S,3R,6R,7R)-6,8-dimethyltricyclo[4.4.0.0²,⁷]Dec-8-en-3-yl]propan-2-ol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. alpha-Copaen-11-ol is found in Parabenzoin praecox. Based on a literature review very few articles have been published on 2-[(1S,2S,3R,6R,7R)-6,8-dimethyltricyclo[4.4.0.0²,⁷]Dec-8-en-3-yl]propan-2-ol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0064816 (alpha-Copaen-11-ol)


  Mrv1652304282211062D          

 16 18  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  2  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
    1.1667    0.5457    0.0000 C   0  0  1  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
    2.8412   -2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.1062    0.0000 O   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
   -0.6485    1.1463    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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  1  0  0  0
  2 16  1  0  0  0  0
M  END
Download

3D MOL for NP0064816 (alpha-Copaen-11-ol)

Download
3D SDF for NP0064816 (alpha-Copaen-11-ol)

  Mrv1652304282211062D          

 16 18  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  2  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
    1.1667    0.5457    0.0000 C   0  0  1  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
    2.8412   -2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.1062    0.0000 O   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
   -0.6485    1.1463    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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  1  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0064816

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC[C@H]2[C@H]3[C@H]1[C@]2(C)CC[C@H]3C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-9-5-6-11-12-10(14(2,3)16)7-8-15(11,4)13(9)12/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12+,13+,15-/m1/s1

> <INCHI_KEY>
IKIHFZGZEWTHEQ-HYFYGGESSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.590771788115195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2S,3R,6R,7R)-6,8-dimethyltricyclo[4.4.0.0^{2,7}]dec-8-en-3-yl]propan-2-ol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.694969207666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.542891340446037

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8117393276889028

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.527

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,3R,6R,7R)-6,8-dimethyltricyclo[4.4.0.0^{2,7}]dec-8-en-3-yl]propan-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0064816 (alpha-Copaen-11-ol)
Download
PDB for NP0064816 (alpha-Copaen-11-ol)
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       2.178   1.019   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.713   1.230   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.471  -0.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.750  -1.512   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.527  -2.842   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.304  -4.171   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.197  -3.618   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.857  -2.065   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.810   1.726   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.211   2.140   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    3    8   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    7                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

Download
3D PDB for NP0064816 (alpha-Copaen-11-ol)
Download
SMILES for NP0064816 (alpha-Copaen-11-ol)
CC1=CC[C@H]2[C@H]3[C@H]1[C@]2(C)CC[C@H]3C(C)(C)O
Download
INCHI for NP0064816 (alpha-Copaen-11-ol)
InChI=1S/C15H24O/c1-9-5-6-11-12-10(14(2,3)16)7-8-15(11,4)13(9)12/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12+,13+,15-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O
Average Mass220.3560 Da
Monoisotopic Mass220.18272 Da
IUPAC Name2-[(1S,2S,3R,6R,7R)-6,8-dimethyltricyclo[4.4.0.0^{2,7}]dec-8-en-3-yl]propan-2-ol
Traditional Name2-[(1S,2S,3R,6R,7R)-6,8-dimethyltricyclo[4.4.0.0^{2,7}]dec-8-en-3-yl]propan-2-ol
CAS Registry NumberNot Available
SMILES
CC1=CC[C@H]2[C@H]3[C@H]1[C@]2(C)CC[C@H]3C(C)(C)O
InChI Identifier
InChI=1S/C15H24O/c1-9-5-6-11-12-10(14(2,3)16)7-8-15(11,4)13(9)12/h5,10-13,16H,6-8H2,1-4H3/t10-,11+,12+,13+,15-/m1/s1
InChI KeyIKIHFZGZEWTHEQ-HYFYGGESSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Parabenzoin praecoxPlant
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
    • 

  • Tertiary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP3.15ALOGPS
logP2.69ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)19.54ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.53 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 Compound163088949  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available