NP-MRD: Showing NP-Card for 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate (NP0210076)

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Record Information

Version

2.0

Created at

2022-09-05 07:44:24 UTC

Updated at

2022-09-05 07:44:24 UTC

NP-MRD ID

NP0210076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate

Description

3-(1-Hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate is found in Rhinacanthus nasutus. Based on a literature review very few articles have been published on 3-(1-hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209442D          

 35 38  0  0  0  0            999 V2000
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052209442D          

 35 38  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0210076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=CC=CC2=C(OC)C(=C1)C(=O)OCC(C)(C)CC1=C(O)C2=CC=CC=C2C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,29H,14-15H2,1-4H3

> <INCHI_KEY>
PLRHCWSHDGZDQF-UHFFFAOYSA-N

> <FORMULA>
C28H26O7

> <MOLECULAR_WEIGHT>
474.509

> <EXACT_MASS>
474.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.23344045065103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1-hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate

> <JCHEM_LOGP>
5.2131692146666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.290359154601606

> <JCHEM_PKA_STRONGEST_BASIC>
-4.568470509396501

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
131.61339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.770 -12.114   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -9.446   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   14   26                                                  
CONECT   26   25                                                            
CONECT   27    5   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    3   30                                                  
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Value	Source
3-(1-Hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylic acid	Generator

Chemical Formula

C₂₈H₂₆O₇

Average Mass

474.5090 Da

Monoisotopic Mass

474.16785 Da

IUPAC Name

3-(1-hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate

Traditional Name

3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC1=C2C=CC=CC2=C(OC)C(=C1)C(=O)OCC(C)(C)CC1=C(O)C2=CC=CC=C2C(=O)C1=O

InChI Identifier

InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,29H,14-15H2,1-4H3

InChI Key

PLRHCWSHDGZDQF-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
Rhinacanthus nasutus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids

Alternative Parents

Substituents

2-naphthalenecarboxylic acid
Naphthoquinone
M-methoxybenzoic acid or derivatives
1-naphthol
O-methoxybenzoic acid or derivatives
Anisole
Aryl ketone
Phenol ether
Quinone
Alkyl aryl ether
Vinylogous acid
Ketone
Carboxylic acid ester
Cyclic ketone
Ether
Enol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.21	ChemAxon
pKa (Strongest Acidic)	5.29	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	131.61 m³·mol⁻¹	ChemAxon
Polarizability	50.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

8180693

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10005113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate (NP0210076)

MOL for NP0210076 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate)

3D MOL for NP0210076 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate)

3D SDF for NP0210076 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate)

3D-SDF for NP0210076 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate)

PDB for NP0210076 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate)

3D PDB for NP0210076 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate)

SMILES for NP0210076 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate)

INCHI for NP0210076 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate)

Structure for NP0210076 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate)

3D Structure for NP0210076 (3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl 1,4-dimethoxynaphthalene-2-carboxylate)