NP-MRD: Showing NP-Card for 7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose) (NP0351237)

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Record Information

Version

2.0

Created at

2025-06-28 17:53:31 UTC

Updated at

2025-12-20 03:39:50 UTC

NP-MRD ID

NP0351237

Natural Product DOI

https://doi.org/10.57994/4227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose)

Description

Based on a literature review very few articles have been published on 7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022311032D          

 45 48  0  0  1  0            999 V2000
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1808  -11.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111  -10.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.6000    0.0000 C   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
   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 01022311032D          

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    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0351237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1[C@@H](O)C(OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](CO)O[C@H]1OC1=C(O)C=CC=C1COC(=O)[C@]1(O)C=CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H32O14/c1-17(33)42-28-25(38)27(44-24(37)13-10-18-8-11-20(34)12-9-18)22(15-32)43-29(28)45-26-19(5-4-6-21(26)35)16-41-30(39)31(40)14-3-2-7-23(31)36/h3-6,8-14,22,25,27-29,32,34-35,38,40H,2,7,15-16H2,1H3/b13-10+/t22-,25+,27?,28?,29+,31+/m1/s1

> <INCHI_KEY>
DOZLVKAOGRWBJI-RXUNKNIESA-N

> <FORMULA>
C31H32O14

> <MOLECULAR_WEIGHT>
628.583

> <EXACT_MASS>
628.17920571

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.01345459891111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,4S,6R)-3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-3-hydroxyphenyl)methyl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

> <JCHEM_LOGP>
2.4360530656666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.763083834630725

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.181288964928646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981817156059635

> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999996

> <JCHEM_REFRACTIVITY>
153.08970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,4S,6R)-3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-3-hydroxyphenyl)methyl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.184 -18.213   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.151 -18.213   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.161 -19.392   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.688 -20.839   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.204 -21.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.194 -19.927   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.711 -20.195   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   12   16                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18    9                                                            
CONECT   19    2    6   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   28                                                            
CONECT   39   26   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   21   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
7-O-((S)-1-Hydroxy-6-oxo-2-cyclohexene-1-carboxylic acid)-6-hydroxy-1-O-(2-acetyl-6-O-(e)-p-coumaroyl-β-D-glucopyranose)	Generator

Chemical Formula

C₃₁H₃₂O₁₄

Average Mass

628.5830 Da

Monoisotopic Mass

628.17921 Da

IUPAC Name

(2-{[(2S,4S,6R)-3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-3-hydroxyphenyl)methyl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

Traditional Name

(2-{[(2S,4S,6R)-3-(acetyloxy)-4-hydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-3-hydroxyphenyl)methyl (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1[C@@H](O)C(OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](CO)O[C@H]1OC1=C(O)C=CC=C1COC(=O)[C@]1(O)C=CCCC1=O

InChI Identifier

InChI=1S/C31H32O14/c1-17(33)42-28-25(38)27(44-24(37)13-10-18-8-11-20(34)12-9-18)22(15-32)43-29(28)45-26-19(5-4-6-21(26)35)16-41-30(39)31(40)14-3-2-7-23(31)36/h3-6,8-14,22,25,27-29,32,34-35,38,40H,2,7,15-16H2,1H3/b13-10+/t22-,25+,27?,28?,29+,31+/m1/s1

InChI Key

DOZLVKAOGRWBJI-RXUNKNIESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 850 MHz, C2D6OS, experimental)	Not Available	Dongguk University	Hyunwoo Kim	2025-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 850 MHz, C2D6OS, experimental)	Not Available	Dongguk University	Hyunwoo Kim	2025-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 850 MHz, C2D6OS, experimental)	Not Available	Dongguk University	Hyunwoo Kim	2025-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 850 MHz, C2D6OS, experimental)	Not Available	Dongguk University	Hyunwoo Kim	2025-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 214 MHz, C2D6OS, experimental)	Not Available	Dongguk University	Hyunwoo Kim	2025-06-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Idesia polycarpa		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	2.44	ChemAxon
pKa (Strongest Acidic)	9.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.58 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	153.09 m³·mol⁻¹	ChemAxon
Polarizability	61.01 Å³	ChemAxon
Number of Rings	4	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

Showing NP-Card for 7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose) (NP0351237)

MOL for NP0351237 (7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose))

3D MOL for NP0351237 (7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose))

3D SDF for NP0351237 (7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose))

3D-SDF for NP0351237 (7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose))

PDB for NP0351237 (7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose))

3D PDB for NP0351237 (7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose))

SMILES for NP0351237 (7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose))

INCHI for NP0351237 (7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose))

Structure for NP0351237 (7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose))

3D Structure for NP0351237 (7-O-((S)-1-hydroxy-6-oxo-2-cyclohexene-1-carboxylate)-6-hydroxy-1-O-(2-acetyl-6-O-(E)-p-coumaroyl-β-D-glucopyranose))