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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:46 UTC

HMDB ID

HMDB0014854

Secondary Accession Numbers

HMDB14854

Metabolite Identification

Common Name

Nedocromil

Description

Nedocromil is only found in individuals that have used or taken this drug. It is a pyranoquinolone derivative that inhibits activation of inflammatory cells which are associated with asthma, including eosinophils, neutrophils, macrophages, mast cells, monocytes, and platelets. [PubChem]Nedocromil has been shown to inhibit the in vitro activation of, and mediator release from, a variety of inflammatory cell types associated with asthma, including eosinophils, neutrophils, macrophages, mast cells, monocytes, and platelets. Nedocromil inhibits activation and release of inflammatory mediators such as histamine, prostaglandin D2 and leukotrienes c4 from different types of cells in the lumen and mucosa of the bronchial tree. These mediators are derived from arachidonic acid metabolism through the lipoxygenase and cyclo-oxygenase pathways. The mechanism of action of nedocromil may be due partly to inhibition of axon reflexes and release of sensory neuropeptides, such as substance P, neurokinin A, and calcitonin-geneñrelated peptides. The result is inhibition of bradykinin-induced bronchoconstriction. Nedocromil does not posess any bronchodilator, antihistamine, or corticosteroid activity.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

716
  Mrv0541 02231214572D          

 27 29  0  0  0  0            999 V2000
    4.2684    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3488   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0014854
     RDKit          3D
Nedocromil
 44 46  0  0  0  0  0  0  0  0999 V2000
    1.4687    1.2591    2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    1.4279    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    1.4287    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2392   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.0466   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.9211   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.8030   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    1.8535   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    2.9455    0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    1.6739   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -0.3492   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -1.3668   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -2.4446   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.2040   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -2.1567   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.9358   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.9335   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -4.0180   -1.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -2.7522   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -1.5558   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -1.4591   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489   -2.4766   -0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165   -0.4488    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -0.5555   -0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    0.6844    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    1.6553   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -0.7386   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    2.0821    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.4437    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    0.3056    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    0.5581    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    2.3392    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    2.2418    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    2.0765    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    0.9435   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.4828   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -3.1149   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -3.5056   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -0.5712    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.3814    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.0700    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    2.6422   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    1.3893   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.7512   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27  4  1  0
 14  5  1  0
 27 16  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 19 38  1  0
 23 39  1  0
 25 40  1  0
 25 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END

716
  Mrv0541 02231214572D          

 27 29  0  0  0  0            999 V2000
    4.2684    0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3488   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -0.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    1.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724    0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1724   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9198   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  2  0  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 21 25  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014854

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)

> <INCHI_KEY>
RQTOOFIXOKYGAN-UHFFFAOYSA-N

> <FORMULA>
C19H17NO7

> <MOLECULAR_WEIGHT>
371.3408

> <EXACT_MASS>
371.100501903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.94767554782052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.496716765666666

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1166609308657067

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2765472407815217

> <JCHEM_PKA_STRONGEST_BASIC>
-4.173980844534424

> <JCHEM_POLAR_SURFACE_AREA>
121.21000000000002

> <JCHEM_REFRACTIVITY>
98.08599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nedocromil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014854
     RDKit          3D
Nedocromil
 44 46  0  0  0  0  0  0  0  0999 V2000
    1.4687    1.2591    2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    1.4279    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    1.4287    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2392   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.0466   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.9211   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.8030   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    1.8535   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    2.9455    0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    1.6739   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -0.3492   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -1.3668   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -2.4446   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.2040   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -2.1567   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.9358   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.9335   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -4.0180   -1.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -2.7522   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -1.5558   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -1.4591   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489   -2.4766   -0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165   -0.4488    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -0.5555   -0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    0.6844    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    1.6553   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -0.7386   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    2.0821    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.4437    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    0.3056    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    0.5581    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    2.3392    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    2.2418    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    2.0765    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    0.9435   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.4828   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -3.1149   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -3.5056   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -0.5712    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.3814    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.0700    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    2.6422   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    1.3893   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.7512   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27  4  1  0
 14  5  1  0
 27 16  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 19 38  1  0
 23 39  1  0
 25 40  1  0
 25 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 716                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       7.968   0.465   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.371  -4.262   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.986  -4.262   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.451  -0.316   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      16.109   1.989   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.905  -0.316   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.248   1.989   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      13.388   0.465   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.012  -0.358   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.678   0.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.012  -1.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.678   1.952   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.344  -0.358   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.344  -1.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.678  -2.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.371   2.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.784  -0.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.344   2.722   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.388  -2.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.784  -1.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.968  -2.722   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.695   2.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.344   4.262   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.572  -0.326   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.572  -1.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.114   0.449   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.242   0.449   0.000  0.00  0.00           C+0
CONECT    1   13   24                                                       
CONECT    2   19                                                            
CONECT    3   21                                                            
CONECT    4   26                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   27                                                            
CONECT    8    9   16   17                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   12   13                                                  
CONECT   11    9   15   19                                                  
CONECT   12   10   18                                                       
CONECT   13    1   10   14                                                  
CONECT   14   13   15   21                                                  
CONECT   15   11   14                                                       
CONECT   16    8   22                                                       
CONECT   17    8   20   26                                                  
CONECT   18   12   23                                                       
CONECT   19    2   11   20                                                  
CONECT   20   17   19                                                       
CONECT   21    3   14   25                                                  
CONECT   22   16                                                            
CONECT   23   18                                                            
CONECT   24    1   25   27                                                  
CONECT   25   21   24                                                       
CONECT   26    4    5   17                                                  
CONECT   27    6    7   24                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0014854
HETATM    1  C1  UNL     1       1.469   1.259   2.595  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.086   1.428   2.114  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.175   1.429   0.624  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.149   0.239  -0.120  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.495  -0.047  -0.454  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.351   0.921  -0.165  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.637   0.803  -0.421  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.593   1.853  -0.112  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.269   2.946   0.419  1.00  0.00           O  
HETATM   10  O3  UNL     1       5.929   1.674  -0.405  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.120  -0.349  -1.004  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.247  -1.367  -1.313  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.613  -2.445  -1.845  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.913  -1.204  -1.030  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.994  -2.157  -1.310  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.333  -1.936  -1.012  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.236  -2.934  -1.318  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.813  -4.018  -1.855  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.530  -2.752  -1.051  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.989  -1.556  -0.463  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.409  -1.459  -0.228  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.149  -2.477  -0.562  1.00  0.00           O  
HETATM   23  O7  UNL     1      -5.117  -0.449   0.298  1.00  0.00           O  
HETATM   24  N1  UNL     1      -2.090  -0.555  -0.155  1.00  0.00           N  
HETATM   25  C17 UNL     1      -2.563   0.684   0.346  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.006   1.655  -0.738  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.783  -0.739  -0.417  1.00  0.00           C  
HETATM   28  H1  UNL     1       2.099   2.082   2.206  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.517   1.444   3.733  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.966   0.306   2.374  1.00  0.00           H  
HETATM   31  H4  UNL     1      -0.515   0.558   2.537  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.353   2.339   2.565  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.774   2.242   0.253  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.795   2.077   0.360  1.00  0.00           H  
HETATM   35  H8  UNL     1       6.509   0.944  -0.028  1.00  0.00           H  
HETATM   36  H9  UNL     1       5.187  -0.483  -1.232  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.270  -3.115  -1.773  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.245  -3.506  -1.274  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.885  -0.571   0.925  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.619   0.381   0.685  1.00  0.00           H  
HETATM   41  H14 UNL     1      -2.367   1.070   1.319  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.102   2.642  -0.249  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.923   1.389  -1.268  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.235   1.751  -1.553  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5    5   27
CONECT    5    6   14
CONECT    6    7
CONECT    7    8   11   11
CONECT    8    9    9   10
CONECT   10   35
CONECT   11   12   36
CONECT   12   13   13   14
CONECT   14   15   15
CONECT   15   16   37
CONECT   16   17   27   27
CONECT   17   18   18   19
CONECT   19   20   20   38
CONECT   20   21   24
CONECT   21   22   22   23
CONECT   23   39
CONECT   24   25   27
CONECT   25   26   40   41
CONECT   26   42   43   44
END

HMDB0014854
     RDKit          3D
Nedocromil
 44 46  0  0  0  0  0  0  0  0999 V2000
    1.4687    1.2591    2.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    1.4279    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748    1.4287    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494    0.2392   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.0466   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.9211   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.8030   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    1.8535   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2694    2.9455    0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293    1.6739   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203   -0.3492   -1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -1.3668   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -2.4446   -1.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -1.2040   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939   -2.1567   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -1.9358   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357   -2.9335   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131   -4.0180   -1.8551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -2.7522   -1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   -1.5558   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -1.4591   -0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1489   -2.4766   -0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165   -0.4488    0.2979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -0.5555   -0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    0.6844    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    1.6553   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -0.7386   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    2.0821    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    1.4437    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    0.3056    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146    0.5581    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    2.3392    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    2.2418    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    2.0765    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    0.9435   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.4828   -1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -3.1149   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -3.5056   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8851   -0.5712    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.3814    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    1.0700    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    2.6422   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    1.3893   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.7512   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27  4  1  0
 14  5  1  0
 27 16  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
 10 35  1  0
 11 36  1  0
 15 37  1  0
 19 38  1  0
 23 39  1  0
 25 40  1  0
 25 41  1  0
 26 42  1  0
 26 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure	ChEBI
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid	ChEBI
Nedocromilo	ChEBI
Nedocromilum	ChEBI
9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylate	Generator
Aventis brand OF nedocromil sodium	HMDB
Fisons brand OF nedocromil sodium	HMDB
Irtan	HMDB
Nedocromil, disodium salt, hydrate	HMDB
Rhône-poulenc rorer brand OF nedocromil sodium	HMDB
Vita brand OF nedocromil sodium	HMDB
Calcium, nedocromil	HMDB
Nedocromil calcium	HMDB
Rapitil	HMDB
Tilade	HMDB
Allergan brand OF nedocromil sodium	HMDB
Alocril	HMDB
Cetimil	HMDB
Nedocromil sodium	HMDB
Pantheon brand OF nedocromil sodium	HMDB
Tilaire	HMDB
ASTA medica brand OF nedocromil sodium	HMDB
Aventis behring brand OF nedocromil sodium	HMDB
Brionil	HMDB
Halamid	HMDB
Lesvi brand OF nedocromil sodium	HMDB
Nedocromil, calcium salt (1:1)	HMDB
Nedocromil, disodium salt	HMDB
Sodium, nedocromil	HMDB
Tilad	HMDB
Tilavist	HMDB

Chemical Formula

C₁₉H₁₇NO₇

Average Molecular Weight

371.3408

Monoisotopic Molecular Weight

371.100501903

IUPAC Name

9-ethyl-4,6-dioxo-10-propyl-4H,6H,9H-chromeno[7,6-b]pyridine-2,8-dicarboxylic acid

Traditional Name

nedocromil

CAS Registry Number

69049-73-6

SMILES

CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)

InChI Key

RQTOOFIXOKYGAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromenopyridines

Alternative Parents

Substituents

Chromenopyridine
Quinoline-2-carboxylic acid
Chromone
Dihydroquinolone
Dihydroquinoline
Quinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyranone
Benzenoid
Pyridine
Pyran
Dicarboxylic acid or derivatives
Vinylogous amide
Heteroaromatic compound
Oxacycle
Carboxylic acid derivative
Azacycle
Carboxylic acid
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:7492 )
dicarboxylic acid (CHEBI:7492 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014854)
Membrane (HMDB: HMDB0014854)

Source

Exogenous

Exogenous (HMDB: HMDB0014854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	299 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.046 g/L	Not Available
LogP	2.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	2.18	ALOGPS
logP	2.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.28	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	121.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.09 m³·mol⁻¹	ChemAxon
Polarizability	36.95 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.91	31661259
DarkChem	[M-H]-	183.877	31661259
DeepCCS	[M+H]+	183.681	30932474
DeepCCS	[M-H]-	181.323	30932474
DeepCCS	[M-2H]-	215.217	30932474
DeepCCS	[M+Na]+	191.383	30932474
AllCCS	[M+H]+	184.3	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	187.1	32859911
AllCCS	[M+Na]+	187.9	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nedocromil	CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O	3772.1	Standard polar	33892256
Nedocromil	CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O	2370.8	Standard non polar	33892256
Nedocromil	CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O	3583.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nedocromil,1TMS,isomer #1	CCCC1=C2OC(C(=O)O[Si](C)(C)C)=CC(=O)C2=CC2=C1N(CC)C(C(=O)O)=CC2=O	3248.7	Semi standard non polar	33892256
Nedocromil,1TMS,isomer #2	CCCC1=C2OC(C(=O)O)=CC(=O)C2=CC2=C1N(CC)C(C(=O)O[Si](C)(C)C)=CC2=O	3269.2	Semi standard non polar	33892256
Nedocromil,2TMS,isomer #1	CCCC1=C2OC(C(=O)O[Si](C)(C)C)=CC(=O)C2=CC2=C1N(CC)C(C(=O)O[Si](C)(C)C)=CC2=O	3188.6	Semi standard non polar	33892256
Nedocromil,1TBDMS,isomer #1	CCCC1=C2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(=O)C2=CC2=C1N(CC)C(C(=O)O)=CC2=O	3476.3	Semi standard non polar	33892256
Nedocromil,1TBDMS,isomer #2	CCCC1=C2OC(C(=O)O)=CC(=O)C2=CC2=C1N(CC)C(C(=O)O[Si](C)(C)C(C)(C)C)=CC2=O	3475.7	Semi standard non polar	33892256
Nedocromil,2TBDMS,isomer #1	CCCC1=C2OC(C(=O)O[Si](C)(C)C(C)(C)C)=CC(=O)C2=CC2=C1N(CC)C(C(=O)O[Si](C)(C)C(C)(C)C)=CC2=O	3578.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nedocromil GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fi3-1079000000-d564312728bd150fe31c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nedocromil GC-MS (2 TMS) - 70eV, Positive	splash10-0ufr-5005970000-97881ce64a88f76b15bd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nedocromil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nedocromil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 10V, Positive-QTOF	splash10-0uk9-0009000000-57e9552f630a97a5246d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 20V, Positive-QTOF	splash10-0kdi-0019000000-6cb1f3659f43e7f5db29	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 40V, Positive-QTOF	splash10-001l-2090000000-e8513d13fffe0f308201	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 10V, Negative-QTOF	splash10-00fr-0009000000-3558ecfc138178587c69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 20V, Negative-QTOF	splash10-00c0-0049000000-2dd8dd6be40621ec07ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 40V, Negative-QTOF	splash10-05gj-1091000000-9a4f3989d5b3fd23a494	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 10V, Positive-QTOF	splash10-00di-0009000000-62e4880ac1e3f7a379c2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 20V, Positive-QTOF	splash10-00b9-0029000000-828027fa080faa0ba100	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 40V, Positive-QTOF	splash10-053s-0091000000-e7da9ff3f608a7d6d7b4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 10V, Negative-QTOF	splash10-001i-0097000000-0ffc03875f16aae689cc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 20V, Negative-QTOF	splash10-0002-0093000000-47cd9e316569c13d535d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nedocromil 40V, Negative-QTOF	splash10-0002-0092000000-2cbe85dde82b160a062c	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00716	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00716	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00716

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

45608

KEGG Compound ID

C07255

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nedocromil

METLIN ID

Not Available

PubChem Compound

50294

PDB ID

Not Available

ChEBI ID

7492

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. fMet-Leu-Phe receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: High affinity receptor for N-formyl-methionyl peptides, which are powerful neutrophils chemotactic factors. Binding of FMLP to the receptor causes activation of neutrophils. This response is mediated via a G-protein that activates a phosphatidylinositol-calcium second messenger system
Gene Name:: FPR1
Uniprot ID:: P21462
Molecular weight:: 38445.1

References

Peroni DG, Melotti P, Piacentini GL, Bonizzato C, Boner AL: Effects of nedocromil sodium on the binding of N-formyl-methionyl-leucyl-phenylalanine in human neutrophils. Agents Actions. 1992 Jul;36(3-4):212-4. [PubMed:1326878 ]
Carolan EJ, Casale TB: Effects of nedocromil sodium and WEB 2086 on chemoattractant-stimulated neutrophil migration through cellular and noncellular barriers. Ann Allergy. 1992 Oct;69(4):323-8. [PubMed:1329582 ]
Warringa RA, Mengelers HJ, Maikoe T, Bruijnzeel PL, Koenderman L: Inhibition of cytokine-primed eosinophil chemotaxis by nedocromil sodium. J Allergy Clin Immunol. 1993 Mar;91(3):802-9. [PubMed:8384226 ]

Enzyme Details

2. Cysteinyl leukotriene receptor 1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for cysteinyl leukotrienes mediating bronchoconstriction of individuals with and without asthma. Stimulation by LTD4 results in the contraction and proliferation of smooth muscle, edema, eosinophil migration and damage to the mucus layer in the lung. This response is mediated via a G-protein that activates a phosphatidylinositol-calcium second messenger system. The rank order of affinities for the leukotrienes is LTD4 >> LTE4 = LTC4 >> LTB4
Gene Name:: CYSLTR1
Uniprot ID:: Q9Y271
Molecular weight:: 38540.5

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Monteseirin J, Chacon P, Vega A, Sanchez-Monteseirin H, Asturias JA, Martinez A, Guardia P, Perez-Cano R, Conde J: L-selectin expression on neutrophils from allergic patients. Clin Exp Allergy. 2005 Sep;35(9):1204-13. [PubMed:16164449 ]
Yazid S, Leoni G, Getting SJ, Cooper D, Solito E, Perretti M, Flower RJ: Antiallergic cromones inhibit neutrophil recruitment onto vascular endothelium via annexin-A1 mobilization. Arterioscler Thromb Vasc Biol. 2010 Sep;30(9):1718-24. doi: 10.1161/ATVBAHA.110.209536. Epub 2010 Jun 17. [PubMed:20558817 ]
Radeau T, Godard P, Chavis C, Michel FB, Descomps B, Damon M: Effect of nedocromil sodium on sulfidopeptide leukotrienes-stimulated human alveolar macrophages in asthma. Pulm Pharmacol. 1993 Mar;6(1):27-31. [PubMed:8386571 ]

Enzyme Details

3. Cysteinyl leukotriene receptor 2

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for cysteinyl leukotrienes. The response is mediated via a G-protein that activates a phosphatidylinositol- calcium second messenger system. Stimulation by BAY u9773, a partial agonist, induces specific contractions of pulmonary veins and might also have an indirect role in the relaxation of the pulmonary vascular endothelium. The rank order of affinities for the leukotrienes is LTC4 = LTD4 >> LTE4
Gene Name:: CYSLTR2
Uniprot ID:: Q9NS75
Molecular weight:: 39634.8

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Monteseirin J, Chacon P, Vega A, Sanchez-Monteseirin H, Asturias JA, Martinez A, Guardia P, Perez-Cano R, Conde J: L-selectin expression on neutrophils from allergic patients. Clin Exp Allergy. 2005 Sep;35(9):1204-13. [PubMed:16164449 ]
Yazid S, Leoni G, Getting SJ, Cooper D, Solito E, Perretti M, Flower RJ: Antiallergic cromones inhibit neutrophil recruitment onto vascular endothelium via annexin-A1 mobilization. Arterioscler Thromb Vasc Biol. 2010 Sep;30(9):1718-24. doi: 10.1161/ATVBAHA.110.209536. Epub 2010 Jun 17. [PubMed:20558817 ]

Enzyme Details

4. Prostaglandin D2 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for prostaglandin D2 (PGD2). The activity of this receptor is mainly mediated by G(s) proteins that stimulate adenylate cyclase, resulting in an elevation of intracellular cAMP. A mobilization of calcium is also observed, but without formation of inositol 1,4,5-trisphosphate
Gene Name:: PTGDR
Uniprot ID:: Q13258
Molecular weight:: 40270.1

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Lane SJ, Lee TH: Mast cell effector mechanisms. J Allergy Clin Immunol. 1996 Nov;98(5 Pt 2):S67-71; discussion S71-2. [PubMed:8939179 ]
Ahluwalia P, Anderson DF, Wilson SJ, McGill JI, Church MK: Nedocromil sodium and levocabastine reduce the symptoms of conjunctival allergen challenge by different mechanisms. J Allergy Clin Immunol. 2001 Sep;108(3):449-54. [PubMed:11544467 ]

Enzyme Details

5. Heat shock protein HSP 90-alpha

General function:: Involved in ATP binding
Specific function:: Molecular chaperone. Has ATPase activity
Gene Name:: HSP90AA1
Uniprot ID:: P07900
Molecular weight:: 84659.0

References

Okada M, Itoh H, Hatakeyama T, Tokumitsu H, Kobayashi R: Hsp90 is a direct target of the anti-allergic drugs disodium cromoglycate and amlexanox. Biochem J. 2003 Sep 1;374(Pt 2):433-41. [PubMed:12803546 ]
Nishikawa M, Takemoto S, Takakura Y: Heat shock protein derivatives for delivery of antigens to antigen presenting cells. Int J Pharm. 2008 Apr 16;354(1-2):23-7. Epub 2007 Sep 29. [PubMed:17980980 ]

Showing metabocard for Nedocromil (HMDB0014854)

MOL for HMDB0014854 (Nedocromil)

3D MOL for HMDB0014854 (Nedocromil)

3D SDF for HMDB0014854 (Nedocromil)

3D-SDF for HMDB0014854 (Nedocromil)

PDB for HMDB0014854 (Nedocromil)

3D PDB for HMDB0014854 (Nedocromil)

SMILES for HMDB0014854 (Nedocromil)

INCHI for HMDB0014854 (Nedocromil)

Structure for HMDB0014854 (Nedocromil)

3D Structure for HMDB0014854 (Nedocromil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References