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Showing NP-Card for (+)-Angelicoidenol (NP0047175)

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Record Information
Version2.0
Created at2022-03-17 20:35:52 UTC
Updated at2022-03-17 20:35:52 UTC
NP-MRD IDNP0047175
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-Angelicoidenol
Description(+)-Angelicoidenol belongs to the class of organic compounds known as bicyclic monoterpenoids. (+)-Angelicoidenol is found in Hedycarya angustifolia, Heliopsis longipes, Pleurospermum angelicoides and Salvia chinensis. These are monoterpenoids containing exactly 2 rings, which are fused to each other (+)-Angelicoidenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047175 ((+)-Angelicoidenol)


  Mrv0541 02241223372D          

 12 13  0  0  0  0            999 V2000
   -0.3593   -0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    0.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for NP0047175 ((+)-Angelicoidenol)

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3D SDF for NP0047175 ((+)-Angelicoidenol)

  Mrv0541 02241223372D          

 12 13  0  0  0  0            999 V2000
   -0.3593   -0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    0.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CC(O)C1(C)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3

> <INCHI_KEY>
HLVIHBJQDKVEAL-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.350720437991356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-diol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6806930873333334

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119470389230496

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.4750762988944

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8400291212195388

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
46.9068

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047175 ((+)-Angelicoidenol)
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PDB for NP0047175 ((+)-Angelicoidenol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.671  -0.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.761  -1.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.582  -1.522   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.745  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.671   0.895   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.850   1.342   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.745   0.089   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.177  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.282  -1.432   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.477  -2.327   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.298   2.327   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.177   0.358   0.000  0.00  0.00           O+0
CONECT    1    2    5    9   10                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    1    4    6   11                                             
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    5                                                            
CONECT   12    4                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0047175 ((+)-Angelicoidenol)
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SMILES for NP0047175 ((+)-Angelicoidenol)
CC1(C)C2CC(O)C1(C)CC2O
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INCHI for NP0047175 ((+)-Angelicoidenol)
InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H18O2
Average Mass170.2487 Da
Monoisotopic Mass170.13068 Da
IUPAC Name1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-diol
Traditional Name1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-diol
CAS Registry NumberNot Available
SMILES
CC1(C)C2CC(O)C1(C)CC2O
InChI Identifier
InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3
InChI KeyHLVIHBJQDKVEAL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Hedycarya angustifoliaPlant
Heliopsis longipesLOTUS Database
Pterocyclus angelicoidesPlant
Salvia chinensisPlant
Zingiber officinaleFooDB
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
  • Bicyclic monoterpenoid
    • 

  • Bornane monoterpenoid
    • 

  • Cyclic alcohol
    • 

  • Secondary 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
logP1.13ALOGPS
logP0.68ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)14.48ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.91 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007708  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound535224  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available