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Showing NP-Card for Arctic acid (NP0046342)

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Record Information
Version2.0
Created at2022-03-17 19:56:29 UTC
Updated at2022-03-17 19:56:30 UTC
NP-MRD IDNP0046342
Secondary Accession NumbersNone
Natural Product Identification
Common NameArctic acid
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046342 (Arctic acid)


  Mrv0541 02241223332D          

 16 17  0  0  0  0            999 V2000
   -3.0534    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -0.9079    0.0000 S   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 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for NP0046342 (Arctic acid)

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3D SDF for NP0046342 (Arctic acid)

  Mrv0541 02241223332D          

 16 17  0  0  0  0            999 V2000
   -3.0534    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    0.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -0.9079    0.0000 S   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 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046342

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14)

> <INCHI_KEY>
SJVJMFXCINSXFF-UHFFFAOYSA-N

> <FORMULA>
C12H8O2S2

> <MOLECULAR_WEIGHT>
248.321

> <EXACT_MASS>
247.99657088

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.138209725095216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.084494389333333

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3327864399296105

> <JCHEM_PKA_STRONGEST_BASIC>
-9.016317752187712

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.471500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046342 (Arctic acid)
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PDB for NP0046342 (Arctic acid)
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      -5.700   3.697   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.467   2.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.621   1.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.389   0.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.389  -1.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.848  -1.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.923  -0.461   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.848   0.770   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       5.700  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.006  -3.697   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.159  -2.157   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.927  -1.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.927   0.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.540   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.616  -0.461   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       1.540  -1.695   0.000  0.00  0.00           S+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   15                                                  
CONECT    8    4    7                                                       
CONECT    9   11                                                            
CONECT   10   11                                                            
CONECT   11    9   10   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    7   14   16                                                  
CONECT   16   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0046342 (Arctic acid)
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SMILES for NP0046342 (Arctic acid)
CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)=O
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INCHI for NP0046342 (Arctic acid)
InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14)
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Synonyms
ValueSource
ArctateGenerator
Chemical FormulaC12H8O2S2
Average Mass248.3210 Da
Monoisotopic Mass247.99657 Da
IUPAC Name5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid
Traditional Name5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C(O)=O
InChI Identifier
InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14)
InChI KeySJVJMFXCINSXFF-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
    • 

  • Thiophene carboxylic acid or derivatives
    • 

  • Thiophene carboxylic acid
    • 

  • 2,5-disubstituted thiophene
    • 

  • Heteroaromatic compound
    • 

  • Thiophene
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP3.7ALOGPS
logP4.08ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.33ChemAxon
pKa (Strongest Basic)-9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.47 m³·mol⁻¹ChemAxon
Polarizability26.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004069  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound182071  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available