Np mrd loader

Showing NP-Card for 4'-Methylepicatechin 3'-sulfate (NP0334455)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 23:45:21 UTC
Updated at2024-09-09 23:45:21 UTC
NP-MRD IDNP0334455
Secondary Accession NumbersNone
Natural Product Identification
Common Name4'-Methylepicatechin 3'-sulfate
DescriptionNULL
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334455 (4'-Methylepicatechin 3'-sulfate)


  Mrv1652310081917542D          

 28 30  0  0  1  0            999 V2000
    6.4302   -3.7125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  1  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  1  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 12 27  1  6  0  0  0
 16 28  1  6  0  0  0
M  END
Download

3D MOL for NP0334455 (4'-Methylepicatechin 3'-sulfate)

Download
3D SDF for NP0334455 (4'-Methylepicatechin 3'-sulfate)

  Mrv1652310081917542D          

 28 30  0  0  1  0            999 V2000
    6.4302   -3.7125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  1  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 12 19  1  1  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  2  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 12 27  1  6  0  0  0
 16 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-15(13)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1

> <INCHI_KEY>
PCLCJMJFLFTHDU-MLGOLLRUSA-N

> <FORMULA>
C16H16O9S

> <MOLECULAR_WEIGHT>
384.36

> <EXACT_MASS>
384.051503269

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.689756913099814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.5457520838563263

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.432541259037906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.249491868443253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.294557561551021

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
88.4738

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334455 (4'-Methylepicatechin 3'-sulfate)
Download
PDB for NP0334455 (4'-Methylepicatechin 3'-sulfate)
HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      14.107  -1.746   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.567  -4.414   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      13.337  -3.080   0.000  0.00  0.00           S+0
HETATM   27  H   UNK     0       8.002  -1.540   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2    3    8                                                       
CONECT    3    2   13                                                       
CONECT    4    8   15                                                       
CONECT    5    9   11                                                       
CONECT    6    9   14                                                       
CONECT    7   10   12                                                       
CONECT    8    2    4   16                                                  
CONECT    9    5    6   17                                                  
CONECT   10    7   11   14                                                  
CONECT   11    5   10   18                                                  
CONECT   12    7   16   19   27                                             
CONECT   13    3   15   23                                                  
CONECT   14    6   10   24                                                  
CONECT   15    4   13   25                                                  
CONECT   16    8   12   24   28                                             
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   26                                                            
CONECT   21   26                                                            
CONECT   22   26                                                            
CONECT   23    1   13                                                       
CONECT   24   14   16                                                       
CONECT   25   15   26                                                       
CONECT   26   20   21   22   25                                             
CONECT   27   12                                                            
CONECT   28   16                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

Download
3D PDB for NP0334455 (4'-Methylepicatechin 3'-sulfate)
Download
SMILES for NP0334455 (4'-Methylepicatechin 3'-sulfate)
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1
Download
INCHI for NP0334455 (4'-Methylepicatechin 3'-sulfate)
InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-15(13)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
Download
View in JSmol
Synonyms
ValueSource
4'-Methylepicatechin 3'-sulfuric acidGenerator
4'-Methylepicatechin 3'-sulphateGenerator
4'-Methylepicatechin 3'-sulphuric acidGenerator
Chemical FormulaC16H16O9S
Average Mass384.3600 Da
Monoisotopic Mass384.05150 Da
IUPAC Name{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
Traditional Name{2-methoxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(OS(O)(=O)=O)=C(OC)C=C1
InChI Identifier
InChI=1S/C16H16O9S/c1-23-13-3-2-8(4-15(13)25-26(20,21)22)16-12(19)7-10-11(18)5-9(17)6-14(10)24-16/h2-6,12,16-19H,7H2,1H3,(H,20,21,22)/t12-,16-/m1/s1
InChI KeyPCLCJMJFLFTHDU-MLGOLLRUSA-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 catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavans  
Direct ParentCatechins  
Alternative Parents
Substituents
  • Catechin
    • 

  • 4p-methoxyflavonoid-skeleton
    • 

  • 3-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Hydroxyflavonoid
    • 

  • Phenylsulfate
    • 

  • Chromane
    • 

  • Benzopyran
    • 

  • Arylsulfate
    • 

  • 1-benzopyran
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Sulfuric acid ester
    • 

  • Sulfate-ester
    • 

  • Sulfuric acid monoester
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Ether
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP0.06ALOGPS
logP-0.55ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.47 m³·mol⁻¹ChemAxon
Polarizability35.69 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0240466  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB093645  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available