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Showing NP-Card for Theasaponin E5 (NP0338621)

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Record Information
Version2.0
Created at2024-09-11 16:26:57 UTC
Updated at2024-09-11 16:26:57 UTC
NP-MRD IDNP0338621
Secondary Accession NumbersNone
Natural Product Identification
Common NameTheasaponin E5
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338621 (Theasaponin E5)


  Mrv0541 02241221472D          

 29 31  0  0  0  0            999 V2000
   -0.4934    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  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  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
Download

3D MOL for NP0338621 (Theasaponin E5)

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3D SDF for NP0338621 (Theasaponin E5)

  Mrv0541 02241221472D          

 29 31  0  0  0  0            999 V2000
   -0.4934    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  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  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N2CCC(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O5S/c1-16-11-13-23(14-12-16)29(25,26)20-9-3-17(4-10-20)22-21(24)15-28-19-7-5-18(27-2)6-8-19/h3-10,16H,11-15H2,1-2H3,(H,22,24)

> <INCHI_KEY>
ZHMUXSUXNPKJPV-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O5S

> <MOLECULAR_WEIGHT>
418.507

> <EXACT_MASS>
418.156242642

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.141803058272345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxyphenoxy)-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.7609566196666666

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.161318874608659

> <JCHEM_PKA_STRONGEST_BASIC>
-4.539068089461713

> <JCHEM_POLAR_SURFACE_AREA>
84.94000000000001

> <JCHEM_REFRACTIVITY>
111.9882

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methoxyphenoxy)-N-[4-(4-methylpiperidin-1-ylsulfonyl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338621 (Theasaponin E5)
Download
PDB for NP0338621 (Theasaponin E5)
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      -0.921   3.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.691   1.691   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.921   0.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.691  -0.976   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.231  -0.976   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.001   0.357   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.231   1.691   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -4.001  -2.310   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.771  -3.644   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

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3D PDB for NP0338621 (Theasaponin E5)
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SMILES for NP0338621 (Theasaponin E5)
COC1=CC=C(OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N2CCC(C)CC2)C=C1
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INCHI for NP0338621 (Theasaponin E5)
InChI=1S/C21H26N2O5S/c1-16-11-13-23(14-12-16)29(25,26)20-9-3-17(4-10-20)22-21(24)15-28-19-7-5-18(27-2)6-8-19/h3-10,16H,11-15H2,1-2H3,(H,22,24)
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SynonymsNot Available
Chemical FormulaC21H26N2O5S
Average Mass418.5070 Da
Monoisotopic Mass418.15624 Da
IUPAC Name2-(4-methoxyphenoxy)-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide
Traditional Name2-(4-methoxyphenoxy)-N-[4-(4-methylpiperidin-1-ylsulfonyl)phenyl]acetamide
CAS Registry NumberNot Available
SMILES
COC1=CC=C(OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N2CCC(C)CC2)C=C1
InChI Identifier
InChI=1S/C21H26N2O5S/c1-16-11-13-23(14-12-16)29(25,26)20-9-3-17(4-10-20)22-21(24)15-28-19-7-5-18(27-2)6-8-19/h3-10,16H,11-15H2,1-2H3,(H,22,24)
InChI KeyZHMUXSUXNPKJPV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzenesulfonamides  
Direct ParentBenzenesulfonamides  
Alternative Parents
Substituents
  • Benzenesulfonamide
    • 

  • Benzenesulfonyl group
    • 

  • Anilide
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • N-arylamide
    • 

  • Alkyl aryl ether
    • 

  • Piperidine
    • 

  • Organosulfonic acid amide
    • 

  • Sulfonyl
    • 

  • Organosulfonic acid or derivatives
    • 

  • Organic sulfonic acid or derivatives
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organosulfur compound
    • 

  • Hydrocarbon derivative
    • 

  • Organopnictogen 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
logP3.09ALOGPS
logP2.76ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.16ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area84.94 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity111.99 m³·mol⁻¹ChemAxon
Polarizability44.14 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001835  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1015183  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available