NP-MRD: Showing NP-Card for Eremolatane A (NP0331965)

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Record Information

Version

2.0

Created at

2023-10-13 12:08:02 UTC

Updated at

2024-09-03 04:17:33 UTC

NP-MRD ID

NP0331965

Natural Product DOI

https://doi.org/10.57994/1084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Eremolatane A

Description

Based on a literature review very few articles have been published on (1R)-8-hydroxy-1-methyl-4-oxo-2,3-dihydro-1H-naphthalene-6-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10132312082D          

 16 17  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  8  2  0  0  0  0
  5  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CCC(=O)C2=CC(=CC(O)=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O4/c1-6-2-3-9(13)8-4-7(12(15)16)5-10(14)11(6)8/h4-6,14H,2-3H2,1H3,(H,15,16)/t6-/m1/s1

> <INCHI_KEY>
DYJUFZBKFKDQDT-ZCFIWIBFSA-N

> <FORMULA>
C12H12O4

> <MOLECULAR_WEIGHT>
220.224

> <EXACT_MASS>
220.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.131344808361494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-4-hydroxy-5-methyl-8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

> <JCHEM_LOGP>
1.9221613509999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.744657745547784

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6752188851769607

> <JCHEM_PKA_STRONGEST_BASIC>
-6.094787752566358

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
58.11240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-4-hydroxy-5-methyl-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-OCT-23         0                                  
HETATM    1  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   14                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

View in JSmol

Synonyms

Value	Source
(1R)-8-Hydroxy-1-methyl-4-oxo-2,3-dihydro-1H-naphthalene-6-carboxylate	Generator

Chemical Formula

C₁₂H₁₂O₄

Average Mass

220.2240 Da

Monoisotopic Mass

220.07356 Da

IUPAC Name

(5R)-4-hydroxy-5-methyl-8-oxo-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

Traditional Name

(5R)-4-hydroxy-5-methyl-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CCC(=O)C2=CC(=CC(O)=C12)C(O)=O

InChI Identifier

InChI=1S/C12H12O4/c1-6-2-3-9(13)8-4-7(12(15)16)5-10(14)11(6)8/h4-6,14H,2-3H2,1H3,(H,15,16)/t6-/m1/s1

InChI Key

DYJUFZBKFKDQDT-ZCFIWIBFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	zhaoyong1990224@gmail.com	Not Available	Not Available	2023-10-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	zhaoyong1990224@gmail.com	Not Available	Not Available	2023-10-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	zhaoyong1990224@gmail.com	Not Available	Not Available	2023-10-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	zhaoyong1990224@gmail.com	Not Available	Not Available	2023-10-13	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	zhaoyong1990224@gmail.com	Not Available	Not Available	2023-10-13	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	1.92	ChemAxon
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.11 m³·mol⁻¹	ChemAxon
Polarizability	22.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163127756

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Eremolatane A (NP0331965)

MOL for NP0331965 (Eremolatane A)

3D MOL for NP0331965 (Eremolatane A)

3D SDF for NP0331965 (Eremolatane A)

3D-SDF for NP0331965 (Eremolatane A)

PDB for NP0331965 (Eremolatane A)

3D PDB for NP0331965 (Eremolatane A)

SMILES for NP0331965 (Eremolatane A)

INCHI for NP0331965 (Eremolatane A)

Structure for NP0331965 (Eremolatane A)

3D Structure for NP0331965 (Eremolatane A)