Natural Product: NPC30691

Natural Product ID:  NPC30691
Common Name:   Methylisothiocyanate
IUPAC Name:   methylimino(sulfanylidene)methane
Synonyms:   Methylisothiocyanate
Molecular Formula:   C2H3NS
Standard InCHIKey:  LGDSHSYDSCRFAB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H3NS/c1-3-2-4/h1H3
Canonical SMILES:  CN=C=S
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]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota HerDing*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota HerDing*
NPO29007 Brassica juncea Species Brassicaceae Eukaryota TCMID*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT530 Organism Caenorhabditis elegans Caenorhabditis elegans Activity = 100 % 17126022
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens Potency 19952.6 nM PubChem BioAssay data set
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency 1.6 nM PubChem BioAssay data set
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency 66824.2 nM PubChem BioAssay data set
NPT450 Organism Meloidogyne incognita Meloidogyne incognita EC50 = 7.86 ug/ml 22769561
NPT450 Organism Meloidogyne incognita Meloidogyne incognita EC50 > 10 ug/ml 22769561
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 85 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 55 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 67.5 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 35 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 30 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 336000 nM 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 168000 nM 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 79000 nM 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 100 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 100 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 66.7 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 6.7 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition = 0 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 81.2 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 54.7 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 18.2 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 10.8 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 55.3 % 21370393
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI = 34.7 % 21370393
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 84.64 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 77.45 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 66.34 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 49.67 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani GI = 41.5 % 10.1007/s00044-012-0323-4
NPT529 Organism Rhizoctonia solani Rhizoctonia solani EC50 = 12.33 ug/ml 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 10.88 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 29.93 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 61.11 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 71.5 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum GI = 81.33 % 10.1007/s00044-012-0323-4
NPT1286 Organism Pectobacterium carotovorum Pectobacterium carotovorum EC50 = 38.24 ug/ml 10.1007/s00044-012-0323-4
NPT2 Others Unspecified Potency 61690.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 92394.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 74978 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 55438.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1562.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 116318 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34979.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 130.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 49002.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34691.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 130511 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 NPC30691 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
0.6316 Remote Similarity NPC51917
0.5714 Remote Similarity NPC245814
0.5714 Remote Similarity NPC266347

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC30691 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   11167
ChEMBL   CHEMBL396000
ZINC  

Physicochemical Properties

Molecular Weight:  73.00
ALogP:  0.0303
MLogP:  1.46
XLogP:  1.618
# Rotatable Bonds:  1
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  4

Download Data

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