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Showing NP-Card for 1,2-dihydroxy-1h-naphthalene-2-carboxylic acid (NP0321075)

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Record Information
Version2.0
Created at2022-09-11 23:05:23 UTC
Updated at2022-09-11 23:05:24 UTC
NP-MRD IDNP0321075
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2-dihydroxy-1h-naphthalene-2-carboxylic acid
DescriptionSCHEMBL4784825 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. 1,2-dihydroxy-1h-naphthalene-2-carboxylic acid is found in Comamonas testosteroni. Based on a literature review very few articles have been published on SCHEMBL4784825.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0321075 (1,2-dihydroxy-1h-naphthalene-2-carboxylic acid)


  Mrv1652309122201052D          

 15 16  0  0  0  0            999 V2000
   -0.3802   -0.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 O   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
    0.4323   -2.0127    0.0000 O   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
    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
    3.5724   -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
    2.1434   -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  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for NP0321075 (1,2-dihydroxy-1h-naphthalene-2-carboxylic acid)

     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.9906   -0.2194    0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    0.0752    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.0097    1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -0.6233    0.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3509   -1.5242   -0.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -1.4656    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -1.4079    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.4595    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -0.4424    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3077    0.4483   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    1.2841   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    1.2413   -1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    0.3587   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    0.3528   -0.6230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3410    0.2664   -1.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    1.9625    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -2.2900   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -2.1767    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -2.0824    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737   -1.0974    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    0.4963   -0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2600    1.9640   -1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    1.9042   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    1.3916   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    1.0336   -2.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  4  1  0
  4  5  1  6
  4  2  1  0
  2  3  1  0
  2  1  2  0
  4 14  1  0
  8 13  1  0
 15 25  1  0
 14 24  1  1
 12 23  1  0
 11 22  1  0
 10 21  1  0
  9 20  1  0
  7 19  1  0
  6 18  1  0
  5 17  1  0
  3 16  1  0
M  END
Download

3D SDF for NP0321075 (1,2-dihydroxy-1h-naphthalene-2-carboxylic acid)


  Mrv1652309122201052D          

 15 16  0  0  0  0            999 V2000
   -0.3802   -0.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -1.7262    0.0000 O   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
    0.4323   -2.0127    0.0000 O   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
    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
    3.5724   -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
    2.1434   -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  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2=CC=CC=C2C=CC1(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O4/c12-9-8-4-2-1-3-7(8)5-6-11(9,15)10(13)14/h1-6,9,12,15H,(H,13,14)

> <INCHI_KEY>
FVPFQCXKDNZPRK-UHFFFAOYSA-N

> <FORMULA>
C11H10O4

> <MOLECULAR_WEIGHT>
206.197

> <EXACT_MASS>
206.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.765740337676633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dihydroxy-1,2-dihydronaphthalene-2-carboxylic acid

> <JCHEM_LOGP>
0.7026016086666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.402915473915872

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.513774198906324

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7000382946327663

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
53.50420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dihydroxy-1H-naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0321075 (1,2-dihydroxy-1h-naphthalene-2-carboxylic acid)

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PDB for NP0321075 (1,2-dihydroxy-1h-naphthalene-2-carboxylic acid)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0      -0.710  -0.595   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.173  -3.222   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.807  -3.757   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   14                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0321075 (1,2-dihydroxy-1h-naphthalene-2-carboxylic acid)
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SMILES for NP0321075 (1,2-dihydroxy-1h-naphthalene-2-carboxylic acid)
OC1C2=CC=CC=C2C=CC1(O)C(O)=O
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INCHI for NP0321075 (1,2-dihydroxy-1h-naphthalene-2-carboxylic acid)
InChI=1S/C11H10O4/c12-9-8-4-2-1-3-7(8)5-6-11(9,15)10(13)14/h1-6,9,12,15H,(H,13,14)
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H10O4
Average Mass206.1970 Da
Monoisotopic Mass206.05791 Da
IUPAC Name1,2-dihydroxy-1,2-dihydronaphthalene-2-carboxylic acid
Traditional Name1,2-dihydroxy-1H-naphthalene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC1C2=CC=CC=C2C=CC1(O)C(O)=O
InChI Identifier
InChI=1S/C11H10O4/c12-9-8-4-2-1-3-7(8)5-6-11(9,15)10(13)14/h1-6,9,12,15H,(H,13,14)
InChI KeyFVPFQCXKDNZPRK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Comamonas testosteroniLOTUS Database
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.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassNaphthalenes  
Sub ClassNaphthalenecarboxylic acids and derivatives  
Direct ParentNaphthalenecarboxylic acids  
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid
    • 

  • Beta-hydroxy acid
    • 

  • Alpha-hydroxy acid
    • 

  • Hydroxy acid
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.7ChemAxon
pKa (Strongest Acidic)3.51ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.5 m³·mol⁻¹ChemAxon
Polarizability19.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74910928  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56610582  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]