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Showing NP-Card for Arctinone (NP0046353)

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Record Information
Version2.0
Created at2022-03-17 19:56:39 UTC
Updated at2022-03-17 19:56:39 UTC
NP-MRD IDNP0046353
Secondary Accession NumbersNone
Natural Product Identification
Common NameArctinone
Description Arctinone is found in Tagetes erecta.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046353 (Arctinone)


  Mrv0541 02241223382D          

 16 17  0  0  0  0            999 V2000
   -3.0518    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.4120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.9074    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 NP0046353 (Arctinone)

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3D SDF for NP0046353 (Arctinone)

  Mrv0541 02241223382D          

 16 17  0  0  0  0            999 V2000
   -3.0518    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4742    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.4120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671   -0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299   -0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -0.9074    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>
NP0046353

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3

> <INCHI_KEY>
UPOWHCBUDJLAIB-UHFFFAOYSA-N

> <FORMULA>
C13H10OS2

> <MOLECULAR_WEIGHT>
246.348

> <EXACT_MASS>
246.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.195853880224327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethan-1-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.984559

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.897476430483135

> <JCHEM_PKA_STRONGEST_BASIC>
-7.78295894500755

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
65.6181

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046353 (Arctinone)
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PDB for NP0046353 (Arctinone)
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   3.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.465   2.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.619   1.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.387   0.307   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.387  -1.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.847  -1.694   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      -1.847   0.769   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       5.697  -1.539   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.003  -3.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.157  -2.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.925  -1.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.925   0.307   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.539   0.769   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       1.539  -1.694   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 NP0046353 (Arctinone)
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SMILES for NP0046353 (Arctinone)
CC#CC1=CC=C(S1)C1=CC=C(S1)C(C)=O
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INCHI for NP0046353 (Arctinone)
InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H10OS2
Average Mass246.3480 Da
Monoisotopic Mass246.01731 Da
IUPAC Name1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethan-1-one
Traditional Name1-{5-[5-(prop-1-yn-1-yl)thiophen-2-yl]thiophen-2-yl}ethanone
CAS Registry NumberNot Available
SMILES
CC#CC1=CC=C(S1)C1=CC=C(S1)C(C)=O
InChI Identifier
InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3
InChI KeyUPOWHCBUDJLAIB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
African marigoldLOTUS Database
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
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • 2,5-disubstituted thiophene
    • 

  • Heteroaromatic compound
    • 

  • Thiophene
    • 

  • Ketone
    • 

  • 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
logP4.37ALOGPS
logP3.98ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.9ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity65.62 m³·mol⁻¹ChemAxon
Polarizability27.2 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 IDFDB004085  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10014817  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available