NP-MRD: Showing NP-Card for (R)-Rutaretin 1'-(6''-sinapoylglucoside) (NP0334943)

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Record Information

Version

2.0

Created at

2024-09-10 23:11:02 UTC

Updated at

2024-09-10 23:11:02 UTC

NP-MRD ID

NP0334943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(R)-Rutaretin 1'-(6''-sinapoylglucoside)

Description

Based on a literature review very few articles have been published on (R)-Rutaretin 1'-(6''-sinapoylglucoside).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301432D          

 45 49  0  0  0  0            999 V2000
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  -10.1159   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4034   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 05262301432D          

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  -10.1159   -3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4659   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  5  1  0  0  0  0
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 45 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC(C)(C)C3CC4=C(O3)C(O)=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+

> <INCHI_KEY>
IVHSSCUMYDHEGB-FNORWQNLNA-N

> <FORMULA>
C31H34O14

> <MOLECULAR_WEIGHT>
630.599

> <EXACT_MASS>
630.194855775

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.884075017706735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
2.7229755046666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.739857122703782

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.273135663435555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.499019453131395

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999995

> <JCHEM_REFRACTIVITY>
155.21010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.263  -9.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.883  -6.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.493  -2.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.953  -2.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.493  -5.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.803  -3.826   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.873   0.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.263  -3.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.263  -6.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.573  -5.159   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.333   0.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.183  -1.158   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.803  -6.493   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.563  -1.158   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.023  -1.158   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.253   0.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -11.953   0.175   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -16.573  -7.827   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.333  -2.492   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.253  -2.492   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.713   0.175   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -13.493  -7.827   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -18.113  -5.159   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.643  -1.158   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -6.563   1.509   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.253   2.843   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5    7   14                                                       
CONECT    6    8   15                                                       
CONECT    7    5   21                                                       
CONECT    8    6   22                                                       
CONECT    9   14   17                                                       
CONECT   10   14   18                                                       
CONECT   11   15   16                                                       
CONECT   12   16   20                                                       
CONECT   13   19   41                                                       
CONECT   14    5    9   10                                                  
CONECT   15    6   11   28                                                  
CONECT   16   11   12   29                                                  
CONECT   17    9   23   39                                                  
CONECT   18   10   23   40                                                  
CONECT   19   13   24   42                                                  
CONECT   20   12   31   43                                                  
CONECT   21    7   32   41                                                  
CONECT   22    8   33   44                                                  
CONECT   23   17   18   34                                                  
CONECT   24   19   25   35                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   30   37                                                  
CONECT   27   28   29   38                                                  
CONECT   28   15   27   44                                                  
CONECT   29   16   27   43                                                  
CONECT   30   26   42   45                                                  
CONECT   31    1    2   20   45                                             
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39    3   17                                                       
CONECT   40    4   18                                                       
CONECT   41   13   21                                                       
CONECT   42   19   30                                                       
CONECT   43   20   29                                                       
CONECT   44   22   28                                                       
CONECT   45   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₄O₁₄

Average Mass

630.5990 Da

Monoisotopic Mass

630.19486 Da

IUPAC Name

{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Traditional Name

{3,4,5-trihydroxy-6-[(2-{9-hydroxy-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl}propan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OCC2OC(OC(C)(C)C3CC4=C(O3)C(O)=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1/C31H34O14/c1-31(2,20-12-16-11-15-6-8-22(33)44-28(15)27(38)29(16)43-20)45-30-26(37)25(36)24(35)19(42-30)13-41-21(32)7-5-14-9-17(39-3)23(34)18(10-14)40-4/h5-11,19-20,24-26,30,34-38H,12-13H2,1-4H3/b7-5+

InChI Key

IVHSSCUMYDHEGB-FNORWQNLNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.72	ChemAxon
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.21 m³·mol⁻¹	ChemAxon
Polarizability	63.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (R)-Rutaretin 1'-(6''-sinapoylglucoside) (NP0334943)

MOL for NP0334943 ((R)-Rutaretin 1'-(6''-sinapoylglucoside))

3D MOL for NP0334943 ((R)-Rutaretin 1'-(6''-sinapoylglucoside))

3D SDF for NP0334943 ((R)-Rutaretin 1'-(6''-sinapoylglucoside))

3D-SDF for NP0334943 ((R)-Rutaretin 1'-(6''-sinapoylglucoside))

PDB for NP0334943 ((R)-Rutaretin 1'-(6''-sinapoylglucoside))

3D PDB for NP0334943 ((R)-Rutaretin 1'-(6''-sinapoylglucoside))

SMILES for NP0334943 ((R)-Rutaretin 1'-(6''-sinapoylglucoside))

INCHI for NP0334943 ((R)-Rutaretin 1'-(6''-sinapoylglucoside))

Structure for NP0334943 ((R)-Rutaretin 1'-(6''-sinapoylglucoside))

3D Structure for NP0334943 ((R)-Rutaretin 1'-(6''-sinapoylglucoside))