Natural Product: NPC159416

Natural Product ID:  NPC159416
Common Name:   Thiocyanic Acid
IUPAC Name:   thiocyanic acid
Synonyms:   Thiocyanate
Molecular Formula:   CHNS
Standard InCHIKey:  ZMZDMBWJUHKJPS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/CHNS/c2-1-3/h3H
Canonical SMILES:  SC#N
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
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria PMID[21988831]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Ki = 5500 nM 12036355
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 200000 nM 15357993
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 1600000 nM 15357993
NPT4793 Individual Protein Carbonic anhydrase Methanosarcina thermophila Ki = 7000000 nM 15357993
NPT1150 Individual Protein Carbonic anhydrase Methanobacterium thermoautotrophicum Ki = 520000 nM 15357993
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 200000 nM 15454240
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 1600000 nM 15454240
NPT1060 Protein Family Carbonic anhydrase V Homo sapiens Ki = 740000 nM 15454240
NPT1061 Individual Protein Carbonic anhydrase XIII Mus musculus Ki = 740000 nM 15454240
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 200000 nM 15501038
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 1600000 nM 15501038
NPT1062 Individual Protein Carbonic anhydrase IV Homo sapiens Ki = 39000000 nM 15501038
NPT1060 Protein Family Carbonic anhydrase V Homo sapiens Ki = 740000 nM 15501038
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Ki = 130000 nM 15501038
NPT955 Individual Protein Carbonic anhydrase VII Homo sapiens Ki = 170000 nM 16621537
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 200000 nM 21208801
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 1600000 nM 21208801
NPT1063 Individual Protein Carbonic anhydrase VI Homo sapiens Ki = 890000 nM 21208801
NPT1064 Individual Protein Alpha carbonic anhydrase Stylophora pistillata Ki = 680000 nM 21208801
NPT1065 Individual Protein Carbonic anhydrase Stylophora pistillata Ki = 510000 nM 21208801
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 200000 nM 26525863
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 1600000 nM 26525863
NPT2 Others Unspecified Ki = 950000 nM 26525863
NPT2 Others Unspecified Ki = 9500000 nM 27283786
NPT2 Others Unspecified Ki = 820000 nM 27283786
NPT2 Others Unspecified Ki = 4100000 nM 27283786
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 1600000 nM 27283786
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 200000 nM 27283786
NPT2 Others Unspecified Ki = 13100000 nM 27283786

  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 NPC159416 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
NPC

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC159416 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
NPD

Structure

External Identifiers

PubChem CID   781
ChEMBL   CHEMBL84336
ZINC  

Physicochemical Properties

Molecular Weight:  58.98
ALogP:  0.6459
MLogP:  1.35
XLogP:  0.183
# Rotatable Bonds:  0
Polar Surface Area:  62.59
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  3

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs