NP-MRD: Showing NP-Card for 4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate (NP0148216)

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Record Information

Version

2.0

Created at

2022-09-02 03:56:21 UTC

Updated at

2022-09-02 03:56:21 UTC

NP-MRD ID

NP0148216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate

Description

4-[(Benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). 4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate is found in Punctelia borreri. 4-[(Benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504452D          

 40 42  0  0  0  0            999 V2000
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    0.8250    0.0000 C   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  1  0  0  0  0
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  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
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  6 14  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 18 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241504452D          

 40 42  0  0  0  0            999 V2000
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(OC)=CC(O)=C1C(=O)OC1=CC(CCCCC)=C(C(=O)OCC2=CC=CC=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O7/c1-5-7-10-16-24-18-26(37-3)20-28(34)30(24)33(36)40-27-19-25(17-11-8-6-2)31(29(21-27)38-4)32(35)39-22-23-14-12-9-13-15-23/h9,12-15,18-21,34H,5-8,10-11,16-17,22H2,1-4H3

> <INCHI_KEY>
OCTNCUXLRSKXGI-UHFFFAOYSA-N

> <FORMULA>
C33H40O7

> <MOLECULAR_WEIGHT>
548.676

> <EXACT_MASS>
548.277403628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.78312141979511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate

> <ALOGPS_LOGP>
7.75

> <JCHEM_LOGP>
9.977115555666668

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.691076057653792

> <JCHEM_PKA_STRONGEST_BASIC>
-4.058949870420906

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
156.29649999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    6   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   20   27   37                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   26   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   18                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Value	Source
4-[(Benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoic acid	Generator

Chemical Formula

C₃₃H₄₀O₇

Average Mass

548.6760 Da

Monoisotopic Mass

548.27740 Da

IUPAC Name

4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate

Traditional Name

4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(OC)=CC(O)=C1C(=O)OC1=CC(CCCCC)=C(C(=O)OCC2=CC=CC=C2)C(OC)=C1

InChI Identifier

InChI=1S/C33H40O7/c1-5-7-10-16-24-18-26(37-3)20-28(34)30(24)33(36)40-27-19-25(17-11-8-6-2)31(29(21-27)38-4)32(35)39-22-23-14-12-9-13-15-23/h9,12-15,18-21,34H,5-8,10-11,16-17,22H2,1-4H3

InChI Key

OCTNCUXLRSKXGI-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

Species Name	Source	Reference
Punctelia borreri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
O-hydroxybenzoic acid ester
O-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzyloxycarbonyl
Methoxyphenol
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Benzoyl
Methoxybenzene
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.75	ALOGPS
logP	9.98	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	156.3 m³·mol⁻¹	ChemAxon
Polarizability	61.78 Å³	ChemAxon
Number of Rings	3	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 4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate (NP0148216)

MOL for NP0148216 (4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate)

3D MOL for NP0148216 (4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate)

3D SDF for NP0148216 (4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate)

3D-SDF for NP0148216 (4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate)

PDB for NP0148216 (4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate)

3D PDB for NP0148216 (4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate)

SMILES for NP0148216 (4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate)

INCHI for NP0148216 (4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate)

Structure for NP0148216 (4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate)

3D Structure for NP0148216 (4-[(benzyloxy)carbonyl]-3-methoxy-5-pentylphenyl 2-hydroxy-4-methoxy-6-pentylbenzoate)