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Showing NP-Card for (1r,3s,5r,6s,10s)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0³,⁵]dodecan-6-ol (NP0226492)

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Record Information
Version2.0
Created at2022-09-06 05:32:46 UTC
Updated at2022-09-06 05:32:46 UTC
NP-MRD IDNP0226492
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,3s,5r,6s,10s)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0³,⁵]dodecan-6-ol
DescriptionCHEMBL4098584 belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Based on a literature review very few articles have been published on CHEMBL4098584.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0226492 ((1r,3s,5r,6s,10s)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0³,⁵]dodecan-6-ol)


  Mrv1652309062207322D          

 17 19  0  0  1  0            999 V2000
    1.5479    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    0.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0638    0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -0.4502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2352   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138   -1.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2293   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -1.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0766   -0.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3483   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
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3D MOL for NP0226492 ((1r,3s,5r,6s,10s)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0³,⁵]dodecan-6-ol)

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3D SDF for NP0226492 ((1r,3s,5r,6s,10s)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0³,⁵]dodecan-6-ol)

  Mrv1652309062207322D          

 17 19  0  0  1  0            999 V2000
    1.5479    0.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    0.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0638    0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -0.4502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2352   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138   -1.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2293   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642   -1.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0766   -0.3683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3483   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12O[C@H]1C[C@@H]1[C@H](CC1(C)C)C(=C)CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9-5-6-12(16)15(4)13(17-15)7-11-10(9)8-14(11,2)3/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15-/m1/s1

> <INCHI_KEY>
LPNFWWBDWLFIFV-DGMCESFYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.76517008913966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5R,6S,10S)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0^{3,5}]dodecan-6-ol

> <JCHEM_LOGP>
2.5436242763333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.911000458433595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2751283994811446

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
67.57440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6S,10S)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0^{3,5}]dodecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0226492 ((1r,3s,5r,6s,10s)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0³,⁵]dodecan-6-ol)
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PDB for NP0226492 ((1r,3s,5r,6s,10s)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0³,⁵]dodecan-6-ol)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.889   1.635   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.196   0.819   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.409   1.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.948   1.715   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.093   0.685   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.452   1.408   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.308  -0.840   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.772  -0.364   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.031  -2.200   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.492  -2.147   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.028  -2.623   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.600  -2.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.876  -0.687   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.517  -1.411   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.240  -2.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.087  -3.791   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.627  -4.261   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    7   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   12   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

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3D PDB for NP0226492 ((1r,3s,5r,6s,10s)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0³,⁵]dodecan-6-ol)
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SMILES for NP0226492 ((1r,3s,5r,6s,10s)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0³,⁵]dodecan-6-ol)
C[C@]12O[C@H]1C[C@@H]1[C@H](CC1(C)C)C(=C)CC[C@@H]2O
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INCHI for NP0226492 ((1r,3s,5r,6s,10s)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0³,⁵]dodecan-6-ol)
InChI=1S/C15H24O2/c1-9-5-6-12(16)15(4)13(17-15)7-11-10(9)8-14(11,2)3/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15-/m1/s1
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SynonymsNot Available
Chemical FormulaC15H24O2
Average Mass236.3550 Da
Monoisotopic Mass236.17763 Da
IUPAC Name(1R,3S,5R,6S,10S)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0^{3,5}]dodecan-6-ol
Traditional Name(1R,3S,5R,6S,10S)-5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.0^{3,5}]dodecan-6-ol
CAS Registry NumberNot Available
SMILES
C[C@]12O[C@H]1C[C@@H]1[C@H](CC1(C)C)C(=C)CC[C@@H]2O
InChI Identifier
InChI=1S/C15H24O2/c1-9-5-6-12(16)15(4)13(17-15)7-11-10(9)8-14(11,2)3/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15-/m1/s1
InChI KeyLPNFWWBDWLFIFV-DGMCESFYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentCyclic alcohols and derivatives  
Alternative Parents
Substituents
  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP2.54ChemAxon
pKa (Strongest Acidic)13.91ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.57 m³·mol⁻¹ChemAxon
Polarizability27.77 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 ID8529572  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10354120  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]