NP-MRD: Showing NP-Card for [3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate (NP0261396)

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Record Information

Version

2.0

Created at

2022-09-08 03:49:55 UTC

Updated at

2022-09-08 03:49:56 UTC

NP-MRD ID

NP0261396

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate

Description

[3-Hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. [3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate is found in Aspergillus tennesseensis. Based on a literature review very few articles have been published on [3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205492D          

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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 18 33  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  9 36  1  0  0  0  0
  7 37  2  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)(O)C1=CC=C(COC(=O)C2=C(C)C=C(OC3=CC(C)=CC(O)=C3)C=C2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O7/c1-18(2)7-6-10-30(5,35)25-9-8-21(14-26(25)32)17-36-29(34)28-20(4)13-24(16-27(28)33)37-23-12-19(3)11-22(31)15-23/h8-9,11-16,18,31-33,35H,6-7,10,17H2,1-5H3

> <INCHI_KEY>
GFQYUAXCYBTWIJ-UHFFFAOYSA-N

> <FORMULA>
C30H36O7

> <MOLECULAR_WEIGHT>
508.611

> <EXACT_MASS>
508.246103499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.434341993899764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate

> <JCHEM_LOGP>
8.040679305999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.429359570594107

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.914967950166414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1931589393675877

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
143.7103

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -22.109  -6.366   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -20.569  -9.034   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -25.340  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -28.007  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   34                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   21   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   18                                                       
CONECT   34   13   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    9                                                       
CONECT   37    7    2                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Value	Source
[3-Hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoic acid	Generator

Chemical Formula

C₃₀H₃₆O₇

Average Mass

508.6110 Da

Monoisotopic Mass

508.24610 Da

IUPAC Name

[3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate

Traditional Name

[3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)(O)C1=CC=C(COC(=O)C2=C(C)C=C(OC3=CC(C)=CC(O)=C3)C=C2O)C=C1O

InChI Identifier

InChI=1S/C30H36O7/c1-18(2)7-6-10-30(5,35)25-9-8-21(14-26(25)32)17-36-29(34)28-20(4)13-24(16-27(28)33)37-23-12-19(3)11-22(31)15-23/h8-9,11-16,18,31-33,35H,6-7,10,17H2,1-5H3

InChI Key

GFQYUAXCYBTWIJ-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
Aspergillus tennesseensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Bisabolane sesquiterpenoid
Sesquiterpenoid
Diphenylether
O-hydroxybenzoic acid ester
Diaryl ether
Salicylic acid or derivatives
Benzyloxycarbonyl
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
M-cresol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
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	8.04	ChemAxon
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	143.71 m³·mol⁻¹	ChemAxon
Polarizability	56.43 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

162816217

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate (NP0261396)

MOL for NP0261396 ([3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate)

3D MOL for NP0261396 ([3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate)

3D SDF for NP0261396 ([3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate)

3D-SDF for NP0261396 ([3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate)

PDB for NP0261396 ([3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate)

3D PDB for NP0261396 ([3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate)

SMILES for NP0261396 ([3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate)

INCHI for NP0261396 ([3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate)

Structure for NP0261396 ([3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate)

3D Structure for NP0261396 ([3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)phenyl]methyl 2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoate)