NP-MRD: Showing NP-Card for 3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid (NP0184151)

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Record Information

Version

2.0

Created at

2022-09-03 23:12:46 UTC

Updated at

2022-09-03 23:12:47 UTC

NP-MRD ID

NP0184151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid

Description

3-Hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2. 3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid is found in Hypoxylon fendleri. Based on a literature review very few articles have been published on 3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201122D          

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M  END

     RDKit          3D

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  Mrv1652309042201122D          

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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0184151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C)C(OCC2C(C)(O)CCC3C(C)(C)CCCC23C)=C2C(=O)OC(O)C2=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-13-19(32-6)17(21(27)28)16-18(23(30)34-22(16)29)20(13)33-12-15-25(4)10-7-9-24(2,3)14(25)8-11-26(15,5)31/h14-15,22,29,31H,7-12H2,1-6H3,(H,27,28)

> <INCHI_KEY>
VXXREXCZEJDFCH-UHFFFAOYSA-N

> <FORMULA>
C26H36O8

> <MOLECULAR_WEIGHT>
476.566

> <EXACT_MASS>
476.241018119

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.22019067993305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid

> <JCHEM_LOGP>
3.9556489986666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.114936268086781

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2087261093635346

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9304318607324884

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
124.84129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      13.200   5.923   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.200   4.383   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.866   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.866   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.200   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.533   1.303   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.533  -0.237   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.199  -1.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.533  -3.317   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.059  -1.870   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.049  -3.585   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.533  -4.857   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.199  -5.627   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.865  -4.857   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.531  -5.627   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.521  -6.807   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.542  -6.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198  -4.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.198  -3.317   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.865  -1.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.533   4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.533   5.923   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.866   6.693   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.734   4.089   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.258   5.553   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.829   2.843   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.734   1.597   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.258   0.132   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15    9   23                                             
CONECT   23   22                                                            
CONECT   24    6   25   33                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25    3   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   24   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylate	Generator

Chemical Formula

C₂₆H₃₆O₈

Average Mass

476.5660 Da

Monoisotopic Mass

476.24102 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(OCC2C(C)(O)CCC3C(C)(C)CCCC23C)=C2C(=O)OC(O)C2=C1C(O)=O

InChI Identifier

InChI=1S/C26H36O8/c1-13-19(32-6)17(21(27)28)16-18(23(30)34-22(16)29)20(13)33-12-15-25(4)10-7-9-24(2,3)14(25)8-11-26(15,5)31/h14-15,22,29,31H,7-12H2,1-6H3,(H,27,28)

InChI Key

VXXREXCZEJDFCH-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
Hypoxylon fendleri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-phthalic acid and derivatives

Alternative Parents

Substituents

Meta_phthalic_acid
O-methoxybenzoic acid or derivatives
Isobenzofuranone
Phthalide
Benzofuranone
Isocoumaran
Anisole
Alkyl aryl ether
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

162815171

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-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid (NP0184151)

MOL for NP0184151 (3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid)

3D MOL for NP0184151 (3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid)

3D SDF for NP0184151 (3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid)

3D-SDF for NP0184151 (3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid)

PDB for NP0184151 (3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid)

3D PDB for NP0184151 (3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid)

SMILES for NP0184151 (3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid)

INCHI for NP0184151 (3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid)

Structure for NP0184151 (3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid)

3D Structure for NP0184151 (3-hydroxy-7-[(2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3h-2-benzofuran-4-carboxylic acid)