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Showing NP-Card for 10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol (NP0329165)

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Record Information
Version2.0
Created at2022-09-12 13:17:57 UTC
Updated at2022-09-12 13:17:58 UTC
NP-MRD IDNP0329165
Secondary Accession NumbersNone
Natural Product Identification
Common Name10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol
DescriptionSCHEMBL20199883 belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol is found in Trichoderma koningii. SCHEMBL20199883 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0329165 (10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol)


  Mrv1533004251514102D          

 20 22  0  0  0  0            999 V2000
   -4.8313    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    1.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    2.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    2.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    0.5026    0.0000 O   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  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
Download

3D MOL for NP0329165 (10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol)

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3D SDF for NP0329165 (10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol)

  Mrv1533004251514102D          

 20 22  0  0  0  0            999 V2000
   -4.8313    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9734    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497    1.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470    2.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    2.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1569    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    2.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    0.5026    0.0000 O   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  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1OC23OC1CCC2CC(O)CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O4/c1-2-3-4-5-6-13-14-8-7-11-9-12(17)10-15(18)16(11,19-13)20-14/h11-15,17-18H,2-10H2,1H3

> <INCHI_KEY>
FRNFTGXRZQIQQY-UHFFFAOYSA-N

> <FORMULA>
C16H28O4

> <MOLECULAR_WEIGHT>
284.396

> <EXACT_MASS>
284.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78503731248975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.6701183703333324

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.254871238672518

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.153150354201145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7335330545810743

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
75.6768

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0329165 (10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol)
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PDB for NP0329165 (10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -9.018   3.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.685   2.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.351   3.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.017   2.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.684   3.034   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.350   2.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.016   3.034   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.466   2.373   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.638   3.566   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.461   4.193   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.849   4.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.293   6.152   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.291   6.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.265   5.098   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.826   5.284   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.777   4.057   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.302   4.273   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.205   2.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.680   2.385   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.153   0.938   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14   19                                             
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0329165 (10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol)
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SMILES for NP0329165 (10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol)
CCCCCCC1OC23OC1CCC2CC(O)CC3O
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INCHI for NP0329165 (10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol)
InChI=1S/C16H28O4/c1-2-3-4-5-6-13-14-8-7-11-9-12(17)10-15(18)16(11,19-13)20-14/h11-15,17-18H,2-10H2,1H3
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SynonymsNot Available
Chemical FormulaC16H28O4
Average Mass284.3960 Da
Monoisotopic Mass284.19876 Da
IUPAC Name10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol
Traditional Name10-hexyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecane-2,4-diol
CAS Registry NumberNot Available
SMILES
CCCCCCC1OC23OC1CCC2CC(O)CC3O
InChI Identifier
InChI=1S/C16H28O4/c1-2-3-4-5-6-13-14-8-7-11-9-12(17)10-15(18)16(11,19-13)20-14/h11-15,17-18H,2-10H2,1H3
InChI KeyFRNFTGXRZQIQQY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Trichoderma koningiiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassOxepanes  
Sub ClassNot Available
Direct ParentOxepanes  
Alternative Parents
Substituents
  • Ketal
    • 

  • Oxepane
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Meta-dioxolane
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP2.23ALOGPS
logP2.67ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)13.15ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.68 m³·mol⁻¹ChemAxon
Polarizability32.79 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 Compound134552048  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]