Natural Product: NPC471376

Natural Product ID:  NPC471376
Common Name:   2-Thiophenecarboxaldehyde Oxime
IUPAC Name:   (NE)-N-(thiophen-2-ylmethylidene)hydroxylamine
Synonyms:  
Molecular Formula:   C5H5NOS
Standard InCHIKey:  GASLBPLHYRZLLT-GQCTYLIASA-N
Standard InCHI:  InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H/b6-4+
Canonical SMILES:  O/N=C/c1cccs1
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
NPO1099 Capparis spinosa Species Capparaceae Eukaryota aerial parts and buds Cagliari, Sardinia 2012-FEB PMID[22769561]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT204 Individual Protein Acetylcholinesterase Homo sapiens Activity = 93 % DrugMatrix in vivo data: Pathology
NPT450 Organism Meloidogyne incognita Meloidogyne incognita EC50 > 250 ug/ml 20949916
NPT2 Others Unspecified Ratio CC50/IC50 = 1.59 20958014
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 = 353560 nM 22342628
NPT450 Organism Meloidogyne incognita Meloidogyne incognita EC50 > 250 ug/ml 17850214
NPT963 Organism Hepatitis B virus Hepatitis B virus IC50 = 431230 nM 11473426
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Activity = 58.6 % 17988094
NPT65 Cell Line HepG2 Homo sapiens CC50 = 562190 nM Open TG-GATES in vivo data: Organ Weight
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Activity = 8.02 % DrugMatrix in vivo data: Biochemistry
NPT2 Others Unspecified Ratio CC50/IC50 = 1.3 19368377
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Inhibition = 61 % 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 NPC471376 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
0.7667 Intermediate Similarity NPC166487
0.7625 Intermediate Similarity NPC470796
0.7419 Intermediate Similarity NPC300455
0.7284 Intermediate Similarity NPC105991
0.7073 Intermediate Similarity NPC470795
0.6629 Remote Similarity NPC8981
0.6556 Remote Similarity NPC195713
0.6522 Remote Similarity NPC471895
0.6522 Remote Similarity NPC307163
0.6517 Remote Similarity NPC299367
0.6449 Remote Similarity NPC190955
0.6436 Remote Similarity NPC120203
0.6395 Remote Similarity NPC125144
0.6395 Remote Similarity NPC121708
0.6311 Remote Similarity NPC11466
0.617 Remote Similarity NPC472169
0.6133 Remote Similarity NPC108375
0.6105 Remote Similarity NPC470794
0.6061 Remote Similarity NPC470797
0.596 Remote Similarity NPC2751
0.5952 Remote Similarity NPC22627
0.5823 Remote Similarity NPC476214
0.5816 Remote Similarity NPC148231
0.5769 Remote Similarity NPC175376
0.5648 Remote Similarity NPC173019

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471376 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
0.6907 Remote Similarity NPD532 Approved
0.6699 Remote Similarity NPD745 Clinical (unspecified phase)
0.6635 Remote Similarity NPD183 Approved
0.6505 Remote Similarity NPD793 Approved
0.6337 Remote Similarity NPD1672 Phase 2
0.6262 Remote Similarity NPD445 Discontinued
0.6053 Remote Similarity NPD3907 Clinical (unspecified phase)
0.6019 Remote Similarity NPD9702 Discontinued
0.6 Remote Similarity NPD9356 Discontinued
0.5966 Remote Similarity NPD5702 Clinical (unspecified phase)
0.5872 Remote Similarity NPD3459 Approved
0.5826 Remote Similarity NPD1944 Phase 2
0.5766 Remote Similarity NPD2242 Phase 1
0.5678 Remote Similarity NPD483 Approved

Structure

External Identifiers

PubChem CID   6876527
ChEMBL   CHEMBL2420347
ZINC  

Physicochemical Properties

Molecular Weight:  127.01
ALogP:  0.4401
MLogP:  1.68
XLogP:  2.013
# Rotatable Bonds:  2
Polar Surface Area:  60.83
# H-Bond Aceptor:  0
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  8

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs