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Showing NP-Card for rhamnetin 3-rhamninoside (NP0050047)

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Record Information
Version2.0
Created at2022-03-17 21:22:21 UTC
Updated at2022-03-17 21:22:22 UTC
NP-MRD IDNP0050047
Secondary Accession NumbersNone
Natural Product Identification
Common Namerhamnetin 3-rhamninoside
Description P-coumaroyl l-arabinose is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050047 (rhamnetin 3-rhamninoside)


  Mrv1652308141918272D          

 21 21  0  0  1  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 11 18  1  1  0  0  0
 19 12  2  0  0  0  0
 13 20  1  6  0  0  0
 14 21  1  6  0  0  0
M  END
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3D MOL for NP0050047 (rhamnetin 3-rhamninoside)

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3D SDF for NP0050047 (rhamnetin 3-rhamninoside)

  Mrv1652308141918272D          

 21 21  0  0  1  0            999 V2000
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  2  0  0  0  0
 11 18  1  1  0  0  0
 19 12  2  0  0  0  0
 13 20  1  6  0  0  0
 14 21  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0050047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H](O)[C@H](O)[C@@H](O)C(=O)C(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O7/c15-7-11(18)13(20)14(21)12(19)10(17)6-3-8-1-4-9(16)5-2-8/h1-6,11,13-16,18,20-21H,7H2/b6-3+/t11-,13-,14-/m0/s1

> <INCHI_KEY>
MWIKBJCXYZPTLV-FQPJXEIISA-N

> <FORMULA>
C14H16O7

> <MOLECULAR_WEIGHT>
296.275

> <EXACT_MASS>
296.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.073940784682357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.10469752566666692

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.244943874288348

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.622230371051232

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9745098831862826

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
73.6027

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050047 (rhamnetin 3-rhamninoside)
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PDB for NP0050047 (rhamnetin 3-rhamninoside)
HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
CONECT    1    4    8                                                       
CONECT    2    5    8                                                       
CONECT    3    6    8                                                       
CONECT    4    1    9                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7   11   15                                                       
CONECT    8    1    2    3                                                  
CONECT    9    4    5   16                                                  
CONECT   10    6   12   17                                                  
CONECT   11    7   13   18                                                  
CONECT   12   10   14   19                                                  
CONECT   13   11   14   20                                                  
CONECT   14   12   13   21                                                  
CONECT   15    7                                                            
CONECT   16    9                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0050047 (rhamnetin 3-rhamninoside)
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SMILES for NP0050047 (rhamnetin 3-rhamninoside)
OC[C@H](O)[C@H](O)[C@@H](O)C(=O)C(=O)\C=C\C1=CC=C(O)C=C1
Download
INCHI for NP0050047 (rhamnetin 3-rhamninoside)
InChI=1S/C14H16O7/c15-7-11(18)13(20)14(21)12(19)10(17)6-3-8-1-4-9(16)5-2-8/h1-6,11,13-16,18,20-21H,7H2/b6-3+/t11-,13-,14-/m0/s1
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SynonymsNot Available
Chemical FormulaC14H16O7
Average Mass296.2750 Da
Monoisotopic Mass296.08960 Da
IUPAC Name(1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione
Traditional Name(1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione
CAS Registry NumberNot Available
SMILES
OC[C@H](O)[C@H](O)[C@@H](O)C(=O)C(=O)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C14H16O7/c15-7-11(18)13(20)14(21)12(19)10(17)6-3-8-1-4-9(16)5-2-8/h1-6,11,13-16,18,20-21H,7H2/b6-3+/t11-,13-,14-/m0/s1
InChI KeyMWIKBJCXYZPTLV-FQPJXEIISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-0.25ALOGPS
logP-0.1ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity73.6 m³·mol⁻¹ChemAxon
Polarizability29.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129720486  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available