Showing NP-Card for [3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol (NP0165149)

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Record Information
Version2.0
Created at2022-09-03 00:11:14 UTC
Updated at2022-09-03 00:11:15 UTC
NP-MRD IDNP0165149
Secondary Accession NumbersNone
Natural Product Identification
Common Name[3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol
Description[3-(Hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). [3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol is found in Trametes pubescens. Based on a literature review very few articles have been published on [3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0165149 ([3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol)

  Mrv1652309032202112D          

 12 12  0  0  0  0            999 V2000
    0.2382    6.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0165149 ([3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.7297   -0.4014   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -0.1544   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    0.0362   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    0.2398   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.3945   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.5602   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1384    0.6897   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    0.8301   -0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0721    1.3055    1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498   -0.0329    0.5102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9195   -0.1057    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469   -1.3715   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    0.1005    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332   -1.4963   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2068    0.0514   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    1.3967   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -0.8567    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    0.6726   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698    0.1219    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -1.9801   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  8 16  1  6
 10 17  1  1
 11 18  1  0
 11 19  1  0
 12 20  1  0
M  END
Download

3D SDF for NP0165149 ([3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol)

  Mrv1652309032202112D          

 12 12  0  0  0  0            999 V2000
    0.2382    6.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  3  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#CC#CC1OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,8H2,1H3

> <INCHI_KEY>
DLTRTPLJAAMGPB-UHFFFAOYSA-N

> <FORMULA>
C10H8O2

> <MOLECULAR_WEIGHT>
160.172

> <EXACT_MASS>
160.052429498

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06744425427702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.3946577483333336

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.98981168022762

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.55650049533314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9927230508071414

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
46.88400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0165149 ([3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol)

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PDB for NP0165149 ([3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.445  12.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.445  10.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.445   9.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.445   7.819   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.445   6.279   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.445   4.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.215   0.325   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.659  -0.445   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.659  -1.985   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                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    9    8   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0165149 ([3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol)
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SMILES for NP0165149 ([3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol)
CC#CC#CC#CC1OC1CO
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INCHI for NP0165149 ([3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol)
InChI=1S/C10H8O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,8H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H8O2
Average Mass160.1720 Da
Monoisotopic Mass160.05243 Da
IUPAC Name[3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol
Traditional Name[3-(hepta-1,3,5-triyn-1-yl)oxiran-2-yl]methanol
CAS Registry NumberNot Available
SMILES
CC#CC#CC#CC1OC1CO
InChI Identifier
InChI=1S/C10H8O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,8H2,1H3
InChI KeyDLTRTPLJAAMGPB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Trametes pubescensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassEpoxides  
Sub ClassNot Available
Direct ParentEpoxides  
Alternative Parents
Substituents
  • Oxacycle
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP1.73ALOGPS
logP1.39ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)14.56ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.88 m³·mol⁻¹ChemAxon
Polarizability18.07 ųChemAxon
Number of Rings1ChemAxon
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 ID8436847  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10261368  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]