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Showing NP-Card for Arctinol (NP0046351)

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Record Information
Version2.0
Created at2022-03-17 19:56:38 UTC
Updated at2022-03-17 19:56:38 UTC
NP-MRD IDNP0046351
Secondary Accession NumbersNone
Natural Product Identification
Common NameArctinol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046351 (Arctinol)


  Mrv0541 02241223332D          

 17 18  0  0  0  0            999 V2000
   -3.0517    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    0.6183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -0.7008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.1858    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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
M  END
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3D MOL for NP0046351 (Arctinol)

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3D SDF for NP0046351 (Arctinol)

  Mrv0541 02241223332D          

 17 18  0  0  0  0            999 V2000
   -3.0517    2.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    0.6183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242   -0.7008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.1858    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  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
M  END
> <DATABASE_ID>
NP0046351

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3

> <INCHI_KEY>
RVVLUQPXASICPK-UHFFFAOYSA-N

> <FORMULA>
C13H12O2S2

> <MOLECULAR_WEIGHT>
264.363

> <EXACT_MASS>
264.027871008

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.813012110741035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.029226772

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.37031237217947

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.16143809239724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0581655001614143

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
67.99369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046351 (Arctinol)
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PDB for NP0046351 (Arctinol)
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      -5.697   4.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.465   3.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.619   1.616   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.387   0.692   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.387  -0.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.847  -1.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.923  -0.078   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.847   1.154   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       5.697  -1.154   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       1.539  -1.308   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       0.615  -0.078   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.539   1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.925   0.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.925  -0.846   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.157  -1.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.003  -3.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.771  -4.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    4    7                                                       
CONECT    9   15                                                            
CONECT   10   11   14                                                       
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13   15                                                  
CONECT   15    9   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

Download
3D PDB for NP0046351 (Arctinol)
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SMILES for NP0046351 (Arctinol)
CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)CO
Download
INCHI for NP0046351 (Arctinol)
InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3
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SynonymsNot Available
Chemical FormulaC13H12O2S2
Average Mass264.3630 Da
Monoisotopic Mass264.02787 Da
IUPAC Name1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol
Traditional Name1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethane-1,2-diol
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)CO
InChI Identifier
InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3
InChI KeyRVVLUQPXASICPK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arctium lappaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBi- and oligothiophenes  
Sub ClassNot Available
Direct ParentBi- and oligothiophenes  
Alternative Parents
Substituents
  • Bithiophene
    • 

  • 2,5-disubstituted thiophene
    • 

  • Heteroaromatic compound
    • 

  • Thiophene
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP2.42ALOGPS
logP3.03ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)13.16ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.99 m³·mol⁻¹ChemAxon
Polarizability28.81 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 IDFDB004082  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46842526  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available