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Showing NP-Card for 1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol (NP0256396)

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Record Information
Version2.0
Created at2022-09-07 21:12:30 UTC
Updated at2022-09-07 21:12:30 UTC
NP-MRD IDNP0256396
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol
DescriptionRCL T202436 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. 1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol is found in Bazzania trilobata, Gymnomitrion obtusum and Reboulia hemisphaerica. RCL T202436 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0256396 (1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol)


  Mrv1533004161521552D          

 16 18  0  0  0  0            999 V2000
    0.9977   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    2.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    1.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    2.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    0.3018    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0256396 (1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol)

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3D SDF for NP0256396 (1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol)

  Mrv1533004161521552D          

 16 18  0  0  0  0            999 V2000
    0.9977   -0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    2.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    1.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    2.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    0.3018    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCCC1(C)C1(C)CCC(=C)C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10-6-9-14(3)12(16)11(10)13(2)7-5-8-15(13,14)4/h11-12,16H,1,5-9H2,2-4H3

> <INCHI_KEY>
JKHYQMRSAYOHOA-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.106184751303733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.019262543333334

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.177115191300535

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
65.98689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0256396 (1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol)
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PDB for NP0256396 (1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.862  -0.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.205   1.119   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.706   1.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.375   2.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.706   4.236   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.667   5.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.205   4.579   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.638   2.849   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.102   3.325   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.001   3.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.726   5.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.464   4.095   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.369   2.849   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.464   1.603   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.001   2.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.726   0.563   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   15                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12   15                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    2   10   16                                             
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

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3D PDB for NP0256396 (1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol)
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SMILES for NP0256396 (1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol)
CC12CCCC1(C)C1(C)CCC(=C)C2C1O
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INCHI for NP0256396 (1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol)
InChI=1S/C15H24O/c1-10-6-9-14(3)12(16)11(10)13(2)7-5-8-15(13,14)4/h11-12,16H,1,5-9H2,2-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O
Average Mass220.3560 Da
Monoisotopic Mass220.18272 Da
IUPAC Name1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol
Traditional Name1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-ol
CAS Registry NumberNot Available
SMILES
CC12CCCC1(C)C1(C)CCC(=C)C2C1O
InChI Identifier
InChI=1S/C15H24O/c1-10-6-9-14(3)12(16)11(10)13(2)7-5-8-15(13,14)4/h11-12,16H,1,5-9H2,2-4H3
InChI KeyJKHYQMRSAYOHOA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bazzania trilobataLOTUS Database
Gymnomitrion obtusumLOTUS Database
Reboulia hemisphaericaLOTUS Database
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
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP3.69ALOGPS
logP3.02ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-0.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.99 m³·mol⁻¹ChemAxon
Polarizability26.11 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 Compound14109431  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]