Natural Product: NPC319046

Natural Product ID:  NPC319046
Common Name:   S-Nitrosoglutathione
IUPAC Name:   (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Synonyms:   S-Nitrosoglutathione
Molecular Formula:   C10H16N4O7S
Standard InCHIKey:  HYHSBSXUHZOYLX-WDSKDSINSA-N
Standard InCHI:  InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1
Canonical SMILES:  O=NSC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota cerebrospinal fluid PMID[12500091]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1832 Organism Human rhinovirus 14 Human rhinovirus 14 Ki = 360000 nM 10999479
NPT29 Organism Rattus norvegicus Rattus norvegicus EC50 = 107.5 nM 10762043
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 20 % 10762043
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 50 % 10762043
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 80 % 10762043
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 90 % 10762043
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 100 % 10762043
NPT979 Individual Protein Caspase-3 Homo sapiens Activity = 1.67 /M/s 17895252
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Activity = 1.7 /M/s 17895252
NPT532 Individual Protein Lysine-specific demethylase 4A Homo sapiens Potency 8912.5 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 19011.5 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 1122 nM PubChem BioAssay data set
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 22387.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1032.3 nM PubChem BioAssay data set
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 5173.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1778.3 nM PubChem BioAssay data set
NPT831 Individual Protein Serine/threonine-protein kinase PLK1 Homo sapiens Potency 21192.3 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC319046 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9206 High Similarity NPC174304
0.9206 High Similarity NPC325597
0.9048 High Similarity NPC289691
0.8939 High Similarity NPC126779
0.871 High Similarity NPC321536
0.8281 Intermediate Similarity NPC143722
0.8226 Intermediate Similarity NPC325985
0.7937 Intermediate Similarity NPC38463
0.7778 Intermediate Similarity NPC322573
0.7742 Intermediate Similarity NPC197087
0.7742 Intermediate Similarity NPC190184
0.7576 Intermediate Similarity NPC320598
0.7534 Intermediate Similarity NPC315897
0.7463 Intermediate Similarity NPC321419
0.7313 Intermediate Similarity NPC316826
0.7313 Intermediate Similarity NPC317143
0.7313 Intermediate Similarity NPC254541
0.7313 Intermediate Similarity NPC321468
0.7313 Intermediate Similarity NPC327748
0.7206 Intermediate Similarity NPC329564
0.7206 Intermediate Similarity NPC327170
0.7164 Intermediate Similarity NPC176164
0.7164 Intermediate Similarity NPC189301
0.7143 Intermediate Similarity NPC125736
0.7143 Intermediate Similarity NPC319175
0.7015 Intermediate Similarity NPC318260
0.7015 Intermediate Similarity NPC317147
0.7 Intermediate Similarity NPC327252
0.6923 Remote Similarity NPC263065
0.6923 Remote Similarity NPC189178
0.6875 Remote Similarity NPC273330
0.6875 Remote Similarity NPC137958
0.6849 Remote Similarity NPC118524
0.6818 Remote Similarity NPC321118
0.6818 Remote Similarity NPC316889
0.6769 Remote Similarity NPC29950
0.6769 Remote Similarity NPC19576
0.6716 Remote Similarity NPC327831
0.6615 Remote Similarity NPC327239
0.6508 Remote Similarity NPC297220
0.6508 Remote Similarity NPC136476
0.6508 Remote Similarity NPC49952
0.6508 Remote Similarity NPC213876
0.6508 Remote Similarity NPC185755
0.6494 Remote Similarity NPC328457
0.6471 Remote Similarity NPC2801
0.6349 Remote Similarity NPC327698
0.6349 Remote Similarity NPC118459
0.6308 Remote Similarity NPC140872
0.6308 Remote Similarity NPC93081
0.6308 Remote Similarity NPC153370
0.6286 Remote Similarity NPC278209
0.6269 Remote Similarity NPC322946
0.6267 Remote Similarity NPC325534
0.625 Remote Similarity NPC248970
0.625 Remote Similarity NPC306238
0.6234 Remote Similarity NPC472579
0.6216 Remote Similarity NPC315744
0.6212 Remote Similarity NPC170739
0.6212 Remote Similarity NPC112890
0.6212 Remote Similarity NPC152451
0.6212 Remote Similarity NPC316231
0.6212 Remote Similarity NPC328378
0.6212 Remote Similarity NPC193989
0.6212 Remote Similarity NPC324825
0.6176 Remote Similarity NPC329495
0.6119 Remote Similarity NPC114990
0.6094 Remote Similarity NPC329263
0.6053 Remote Similarity NPC470108
0.6027 Remote Similarity NPC68974
0.6 Remote Similarity NPC55274
0.6 Remote Similarity NPC102815
0.6 Remote Similarity NPC193386
0.5974 Remote Similarity NPC470109
0.597 Remote Similarity NPC62045
0.597 Remote Similarity NPC162620
0.597 Remote Similarity NPC43204
0.597 Remote Similarity NPC226027
0.597 Remote Similarity NPC174246
0.597 Remote Similarity NPC245027
0.597 Remote Similarity NPC84636
0.5942 Remote Similarity NPC317815
0.593 Remote Similarity NPC53858
0.593 Remote Similarity NPC84128
0.5926 Remote Similarity NPC476248
0.5921 Remote Similarity NPC278881
0.5918 Remote Similarity NPC72401
0.5918 Remote Similarity NPC325339
0.5909 Remote Similarity NPC204364
0.5904 Remote Similarity NPC59867
0.5897 Remote Similarity NPC470110
0.5873 Remote Similarity NPC254482
0.5873 Remote Similarity NPC110533
0.5873 Remote Similarity NPC326808
0.5873 Remote Similarity NPC317691
0.5857 Remote Similarity NPC183845
0.5857 Remote Similarity NPC279661
0.5844 Remote Similarity NPC327985
0.5833 Remote Similarity NPC37681
0.5823 Remote Similarity NPC133183
0.5814 Remote Similarity NPC314466
0.5814 Remote Similarity NPC475542
0.5811 Remote Similarity NPC177191
0.5789 Remote Similarity NPC103130
0.5789 Remote Similarity NPC226453
0.5789 Remote Similarity NPC88898
0.5789 Remote Similarity NPC117829
0.5789 Remote Similarity NPC106216
0.5773 Remote Similarity NPC132931
0.5758 Remote Similarity NPC228932
0.5758 Remote Similarity NPC198196
0.575 Remote Similarity NPC478256
0.5733 Remote Similarity NPC118429
0.5714 Remote Similarity NPC168375
0.5714 Remote Similarity NPC262615
0.5714 Remote Similarity NPC50047
0.5714 Remote Similarity NPC326992
0.5714 Remote Similarity NPC121517
0.5672 Remote Similarity NPC118187
0.5672 Remote Similarity NPC136159
0.5647 Remote Similarity NPC191774
0.5647 Remote Similarity NPC314680
0.5634 Remote Similarity NPC322091
0.5634 Remote Similarity NPC60672
0.5618 Remote Similarity NPC95478
0.5618 Remote Similarity NPC155670
0.5618 Remote Similarity NPC145748

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC319046 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD337 Discontinued
0.9206 High Similarity NPD348 Approved
0.9077 High Similarity NPD4241 Registered
0.8939 High Similarity NPD4242 Approved
0.8923 High Similarity NPD886 Clinical (unspecified phase)
0.8406 Intermediate Similarity NPD2262 Clinical (unspecified phase)
0.8254 Intermediate Similarity NPD9433 Approved
0.7826 Intermediate Similarity NPD1429 Clinical (unspecified phase)
0.7742 Intermediate Similarity NPD8785 Approved
0.7534 Intermediate Similarity NPD1825 Clinical (unspecified phase)
0.7468 Intermediate Similarity NPD7643 Phase 1
0.7297 Intermediate Similarity NPD6944 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD574 Approved
0.7 Intermediate Similarity NPD575 Clinical (unspecified phase)
0.6923 Remote Similarity NPD9205 Approved
0.6923 Remote Similarity NPD9204 Approved
0.6875 Remote Similarity NPD329 Discontinued
0.6875 Remote Similarity NPD8872 Phase 3
0.6875 Remote Similarity NPD8871 Approved
0.6769 Remote Similarity NPD61 Approved
0.6769 Remote Similarity NPD8847 Approved
0.6769 Remote Similarity NPD8846 Approved
0.6667 Remote Similarity NPD8851 Phase 1
0.6623 Remote Similarity NPD1147 Phase 2
0.6548 Remote Similarity NPD3733 Clinical (unspecified phase)
0.6538 Remote Similarity NPD366 Approved
0.6508 Remote Similarity NPD8982 Approved
0.6316 Remote Similarity NPD9452 Clinical (unspecified phase)
0.6308 Remote Similarity NPD8809 Approved
0.6308 Remote Similarity NPD8614 Approved
0.6308 Remote Similarity NPD8808 Approved
0.6269 Remote Similarity NPD9441 Phase 2
0.6267 Remote Similarity NPD8952 Approved
0.625 Remote Similarity NPD8870 Approved
0.6216 Remote Similarity NPD364 Discontinued
0.6212 Remote Similarity NPD9021 Approved
0.6212 Remote Similarity NPD8802 Approved
0.6212 Remote Similarity NPD9044 Approved
0.6212 Remote Similarity NPD8803 Clinical (unspecified phase)
0.617 Remote Similarity NPD842 Phase 3
0.6104 Remote Similarity NPD9451 Clinical (unspecified phase)
0.6094 Remote Similarity NPD397 Phase 2
0.6061 Remote Similarity NPD8873 Approved
0.6061 Remote Similarity NPD9214 Phase 3
0.6061 Remote Similarity NPD9213 Approved
0.6026 Remote Similarity NPD1815 Discontinued
0.5978 Remote Similarity NPD1749 Approved
0.5977 Remote Similarity NPD9577 Approved
0.597 Remote Similarity NPD9016 Clinical (unspecified phase)
0.597 Remote Similarity NPD9017 Approved
0.597 Remote Similarity NPD9018 Approved
0.5942 Remote Similarity NPD9386 Approved
0.5942 Remote Similarity NPD8849 Clinical (unspecified phase)
0.5942 Remote Similarity NPD9420 Clinical (unspecified phase)
0.5938 Remote Similarity NPD8869 Approved
0.593 Remote Similarity NPD1125 Discovery
0.5873 Remote Similarity NPD8215 Approved
0.5873 Remote Similarity NPD8214 Approved
0.5843 Remote Similarity NPD7759 Phase 2
0.5843 Remote Similarity NPD7760 Phase 2
0.5833 Remote Similarity NPD3160 Suspended
0.5789 Remote Similarity NPD9047 Approved
0.5789 Remote Similarity NPD9048 Approved
0.5789 Remote Similarity NPD9046 Phase 3
0.5789 Remote Similarity NPD9045 Approved
0.5769 Remote Similarity NPD2263 Discontinued
0.5769 Remote Similarity NPD8842 Clinical (unspecified phase)
0.5769 Remote Similarity NPD9232 Phase 2
0.5769 Remote Similarity NPD9231 Phase 3
0.5769 Remote Similarity NPD9421 Phase 1
0.5769 Remote Similarity NPD9233 Phase 3
0.5758 Remote Similarity NPD8801 Approved
0.5758 Remote Similarity NPD9020 Approved
0.5733 Remote Similarity NPD9014 Approved
0.5714 Remote Similarity NPD6438 Approved
0.5714 Remote Similarity NPD6437 Approved
0.5682 Remote Similarity NPD4829 Discontinued
0.5652 Remote Similarity NPD9025 Approved
0.5647 Remote Similarity NPD4278 Clinical (unspecified phase)
0.5625 Remote Similarity NPD3724 Clinical (unspecified phase)
0.5606 Remote Similarity NPD9658 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   104858
ChEMBL   CHEMBL63507
ZINC  

Physicochemical Properties

Molecular Weight:  336.07
ALogP:  -1.1622
MLogP:  1.24
XLogP:  -4.114
# Rotatable Bonds:  16
Polar Surface Area:  220.53
# H-Bond Aceptor:  9
# H-Bond Donor:  5
# Rings:  0
# Heavy Atoms:  22

Download Data

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