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Showing NP-Card for Glucoraphenin (NP0049096)

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Record Information
Version2.0
Created at2022-03-17 21:07:04 UTC
Updated at2022-03-17 21:07:04 UTC
NP-MRD IDNP0049096
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlucoraphenin
Description Glucoraphenin is found in Erucastrum nasturtiifolium, Matthiola annua, Matthiola bicornis, Matthiola fruticulosa, Matthiola incana , Matthiola parviflora and Matthiola sinuata.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049096 (Glucoraphenin)


  Mrv0541 02241216192D          

 26 26  0  0  0  0            999 V2000
    3.2423   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
Download

3D MOL for NP0049096 (Glucoraphenin)

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3D SDF for NP0049096 (Glucoraphenin)

  Mrv0541 02241216192D          

 26 26  0  0  0  0            999 V2000
    3.2423   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3690    1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4519    1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS(=O)\C=C\CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+

> <INCHI_KEY>
ZFLXCZJBYSPSKU-WOXYBUCVSA-N

> <FORMULA>
C12H21NO10S3

> <MOLECULAR_WEIGHT>
435.491

> <EXACT_MASS>
435.032757967

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68704698035255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-4.6082772352225705

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447642408638867

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8093038934467414

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4794546391973692

> <JCHEM_POLAR_SURFACE_AREA>
183.17999999999998

> <JCHEM_REFRACTIVITY>
93.74989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049096 (Glucoraphenin)
Download
PDB for NP0049096 (Glucoraphenin)
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       6.052  -3.830   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.052  -2.298   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       7.278  -1.532   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.673  -1.532   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.294  -2.298   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.068  -1.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.689  -2.298   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.690  -1.532   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -1.915  -2.298   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      -3.294  -1.532   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.673  -2.298   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.673  -3.830   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.537  -0.001   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.689   0.766   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.294  -0.001   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.673   0.766   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.520   2.298   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.899   3.064   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.278  -2.298   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.899  -1.532   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.899  -0.001   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.278   0.766   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.842   3.830   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       0.689   2.298   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0       2.221   2.298   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.844   2.451   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13   24                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   11   19   21                                                  
CONECT   21   16   20   22                                                  
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   14   23   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

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3D PDB for NP0049096 (Glucoraphenin)
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SMILES for NP0049096 (Glucoraphenin)
CS(=O)\C=C\CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O
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INCHI for NP0049096 (Glucoraphenin)
InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+
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SynonymsNot Available
Chemical FormulaC12H21NO10S3
Average Mass435.4910 Da
Monoisotopic Mass435.03276 Da
IUPAC Name{[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid
Traditional Name[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid
CAS Registry Number28463-24-3
SMILES
CS(=O)\C=C\CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O
InChI Identifier
InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+
InChI KeyZFLXCZJBYSPSKU-WOXYBUCVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleracea var. italicaFooDB
Erucastrum nasturtiifoliumPlant
Matthiola annuaPlant
Matthiola bicornisPlant
Matthiola fruticulosaPlant
Matthiola incanaPlant
Matthiola parvifloraPlant
Matthiola sinuataPlant
Raphanus sativusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentAlkylglucosinolates  
Alternative Parents
Substituents
  • Alkylglucosinolate
    • 

  • Glycosyl compound
    • 

  • S-glycosyl compound
    • 

  • Oxane
    • 

  • Monothioacetal
    • 

  • Organic sulfuric acid or derivatives
    • 

  • Secondary alcohol
    • 

  • Sulfoxide
    • 

  • Sulfinyl compound
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Sulfenyl compound
    • 

  • Organoheterocyclic compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP-1.3ALOGPS
logP-4.6ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-3.8ChemAxon
pKa (Strongest Basic)-0.48ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area183.18 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity93.75 m³·mol⁻¹ChemAxon
Polarizability40.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017757  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15559530  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available