NP-MRD: Showing NP-Card for [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate (NP0197031)

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Record Information

Version

2.0

Created at

2022-09-04 15:13:30 UTC

Updated at

2022-09-04 15:13:30 UTC

NP-MRD ID

NP0197031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate

Description

[3,4-Dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. [3,4-Dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171501262D          

 40 43  0  0  0  0            999 V2000
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   -1.4563   -8.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9750   -9.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
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 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171501262D          

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    0.5570   -4.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064   -5.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269   -5.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -6.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 20 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CO)=CC=C1OC1OC(COC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O14/c1-35-17-8-13(9-27)2-7-16(17)39-24-21(31)20(30)19(29)18(40-24)10-36-25-22(32)26(34,12-38-25)11-37-23(33)14-3-5-15(28)6-4-14/h2-8,18-22,24-25,27-32,34H,9-12H2,1H3

> <INCHI_KEY>
FLLLEVXQNGRTCK-UHFFFAOYSA-N

> <FORMULA>
C26H32O14

> <MOLECULAR_WEIGHT>
568.528

> <EXACT_MASS>
568.17920571

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.306780733137124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.6081731650000003

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.690232748982547

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.497192460443989

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8257256421166046

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
131.93550000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -3.624 -14.912   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.718 -16.158   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.187 -15.997   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.282 -17.243   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.250 -17.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.155 -18.327   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.687 -18.167   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.876 -15.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.971 -14.429   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.561 -14.590   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.466 -13.344   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.839 -11.937   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.745 -10.691   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.118  -9.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.023  -8.038   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.397  -6.632   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.302  -5.386   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.842  -5.386   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.318  -3.921   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.072  -3.016   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.103  -1.871   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.042  -1.871   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.535  -2.192   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.495  -1.047   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.001  -1.367   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.019   0.417   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.487   0.738   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.963   2.202   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.933   3.347   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.408   4.811   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.574   3.027   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.050   1.562   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.826  -3.921   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.362  -3.445   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.413  -9.123   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.040  -7.716   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.319 -10.369   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.850 -10.208   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.692 -11.776   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.597 -13.022   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   39                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   33                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   33                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   20   17   34                                                  
CONECT   34   33                                                            
CONECT   35   14   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   12   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
[3,4-Dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₂₆H₃₂O₁₄

Average Mass

568.5280 Da

Monoisotopic Mass

568.17921 Da

IUPAC Name

[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate

Traditional Name

[3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(CO)=CC=C1OC1OC(COC2OCC(O)(COC(=O)C3=CC=C(O)C=C3)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H32O14/c1-35-17-8-13(9-27)2-7-16(17)39-24-21(31)20(30)19(29)18(40-24)10-36-25-22(32)26(34,12-38-25)11-37-23(33)14-3-5-15(28)6-4-14/h2-8,18-22,24-25,27-32,34H,9-12H2,1H3

InChI Key

FLLLEVXQNGRTCK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isobenzofurans

Sub Class

Not Available

Direct Parent

Isobenzofurans

Alternative Parents

Substituents

Isobenzofuran
Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.04	ALOGPS
logP	-0.61	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	131.94 m³·mol⁻¹	ChemAxon
Polarizability	56.31 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

LOTUS database [Link]

Showing NP-Card for [3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate (NP0197031)

MOL for NP0197031 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate)

3D MOL for NP0197031 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate)

3D SDF for NP0197031 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate)

3D-SDF for NP0197031 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate)

PDB for NP0197031 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate)

3D PDB for NP0197031 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate)

SMILES for NP0197031 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate)

INCHI for NP0197031 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate)

Structure for NP0197031 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate)

3D Structure for NP0197031 ([3,4-dihydroxy-5-({3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl}methoxy)oxolan-3-yl]methyl 4-hydroxybenzoate)