NP-MRD: Showing NP-Card for Hydroxypropyl cellulose (NP0333895)

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Record Information

Version

2.0

Created at

2024-09-09 21:09:46 UTC

Updated at

2024-09-09 21:09:46 UTC

NP-MRD ID

NP0333895

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hydroxypropyl cellulose

Description

Hydroxypropyl cellulose (cellulose, 2-hydroxypropyl ether) is a derivative of cellulose with both water solubility and organic solubility. Hydroxypropyl cellulose acts to stabilize and thicken the precorneal tear film and prolong the tear film breakup time which is usually accelerated in patients with dry eye states. Hydroxypropyl cellulose also acts to lubricate and protect the eye. Hydroxypropyl cellulose usually reduces the signs and symptoms resulting from moderate to severe dry eye syndromes, such as conjunctival hyperemia, corneal and conjunctival staining with rose bengal, exudation, itching, burning, foreign body sensation, smarting, photophobia, dryness and blurred or cloudy vision. Progressive visual deterioration which occurs in some patients may be retarded, halted, or sometimes reversed.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920142D          

 20 22  0  0  0  0            999 V2000
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    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   -0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333895

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=C(O)C(=NC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)

> <INCHI_KEY>
XAPRFLSJBSXESP-UHFFFAOYSA-N

> <FORMULA>
C16H11NO3

> <MOLECULAR_WEIGHT>
265.2634

> <EXACT_MASS>
265.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.3575221132607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-phenylquinoline-4-carboxylic acid

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.939065334426636

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.897565083625135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361832422119052

> <JCHEM_PKA_STRONGEST_BASIC>
1.7204133534732413

> <JCHEM_POLAR_SURFACE_AREA>
70.42

> <JCHEM_REFRACTIVITY>
73.98060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxycinchophen

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   10                                                       
CONECT    8    4   11                                                       
CONECT    9    5   12                                                       
CONECT   10    6    7   14                                                  
CONECT   11    8   12   13                                                  
CONECT   12    9   11   17                                                  
CONECT   13   11   15   16                                                  
CONECT   14   10   15   17                                                  
CONECT   15   13   14   18                                                  
CONECT   16   13   19   20                                                  
CONECT   17   12   14                                                       
CONECT   18   15                                                            
CONECT   19   16                                                            
CONECT   20   16                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

View in JSmol

Synonyms

Value	Source
Hydroxycincophene	ChEMBL
Oxicinchophen	ChEMBL
3-Hydroxy-2-phenyl-4-quinolinecarboxylic acid	HMDB
3-Hydroxy-2-phenyl-cinchoninic acid	HMDB
3-Hydroxy-2-phenylcinchoninic acid	HMDB
3-Hydroxy-2-phenylquinoline-4-carboxylic acid	HMDB
3-Hydroxycinchophen	HMDB
4-Quinolinecarboxylic acid, 3-hydroxy-2-phenyl- (9ci)	HMDB
Chinoxone	HMDB
Fenidrone	HMDB
HPC	HMDB
Hydroxycinchophene	HMDB
Lacrisert	HMDB
Magnofenyl	HMDB
Magnophenyl	HMDB
Oxicinchophenum	HMDB
Oxicincofeno	HMDB
Oxinofen	HMDB
Oxycinchophene	HMDB
Oxycinchophenum	HMDB
Reumartril	HMDB
Sintofene	HMDB

Chemical Formula

C₁₆H₁₁NO₃

Average Mass

265.2634 Da

Monoisotopic Mass

265.07389 Da

IUPAC Name

3-hydroxy-2-phenylquinoline-4-carboxylic acid

Traditional Name

oxycinchophen

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(O)C(=NC2=CC=CC=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H11NO3/c18-15-13(16(19)20)11-8-4-5-9-12(11)17-14(15)10-6-2-1-3-7-10/h1-9,18H,(H,19,20)

InChI Key

XAPRFLSJBSXESP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
Quinoline-4-carboxylic acid
2-phenylpyridine
Hydroxyquinoline
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Hydroxypyridine
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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
logP	3.86	ALOGPS
logP	3.94	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	1.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.42 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.98 m³·mol⁻¹	ChemAxon
Polarizability	27.36 Å³	ChemAxon
Number of Rings	3	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

DB13596

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB009612

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxycinchophen

METLIN ID

Not Available

PubChem Compound

10239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Hydroxypropyl cellulose (NP0333895)

MOL for NP0333895 (Hydroxypropyl cellulose)

3D MOL for NP0333895 (Hydroxypropyl cellulose)

3D SDF for NP0333895 (Hydroxypropyl cellulose)

3D-SDF for NP0333895 (Hydroxypropyl cellulose)

PDB for NP0333895 (Hydroxypropyl cellulose)

3D PDB for NP0333895 (Hydroxypropyl cellulose)

SMILES for NP0333895 (Hydroxypropyl cellulose)

INCHI for NP0333895 (Hydroxypropyl cellulose)

Structure for NP0333895 (Hydroxypropyl cellulose)

3D Structure for NP0333895 (Hydroxypropyl cellulose)