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Showing NP-Card for Carpasemine (NP0046502)

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Record Information
Version2.0
Created at2022-03-17 20:04:18 UTC
Updated at2022-03-17 20:04:18 UTC
NP-MRD IDNP0046502
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarpasemine
Description Carpasemine is found in Carica papaya and Vasconcellea cauliflora.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046502 (Carpasemine)


  Mrv0541 02241223322D          

 11 11  0  0  0  0            999 V2000
    0.3296    1.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
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3D MOL for NP0046502 (Carpasemine)

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3D SDF for NP0046502 (Carpasemine)

  Mrv0541 02241223322D          

 11 11  0  0  0  0            999 V2000
    0.3296    1.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=S)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)

> <INCHI_KEY>
UCGFRIAOVLXVKL-UHFFFAOYSA-N

> <FORMULA>
C8H10N2S

> <MOLECULAR_WEIGHT>
166.243

> <EXACT_MASS>
166.05646902

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.96753377363826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzylthiourea

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.474184905666667

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.059236935000104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0000011332622245

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
50.64280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylthiourea

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046502 (Carpasemine)
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PDB for NP0046502 (Carpasemine)
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  S   UNK     0       0.615   3.464   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       0.615   1.924   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.615   1.154   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       2.001   1.154   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.615  -1.154   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -1.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.001  -2.694   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.615  -3.464   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.615  -2.694   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0046502 (Carpasemine)
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SMILES for NP0046502 (Carpasemine)
NC(=S)NCC1=CC=CC=C1
Download
INCHI for NP0046502 (Carpasemine)
InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
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View in JSmol
Synonyms
ValueSource
1-BenzylthioureaChEMBL
Chemical FormulaC8H10N2S
Average Mass166.2430 Da
Monoisotopic Mass166.05647 Da
IUPAC Namebenzylthiourea
Traditional Namebenzylthiourea
CAS Registry NumberNot Available
SMILES
NC(=S)NCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H10N2S/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10,11)
InChI KeyUCGFRIAOVLXVKL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Carica papayaLOTUS Database
Carica papaya L.FooDB
Vasconcellea caulifloraLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Thiourea
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.86ALOGPS
logP1.47ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)13.06ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area38.05 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.64 m³·mol⁻¹ChemAxon
Polarizability17.97 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 IDFDB004711  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69312  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available