Natural Product: NPC220140

Natural Product ID:  NPC220140
Common Name:   Allitridin
IUPAC Name:   3-(prop-2-enyltrisulfanyl)prop-1-ene
Synonyms:   Allitridin; Diallyl Trisulfide; Diallyltrisulfane; Diallyltrisulfide
Molecular Formula:   C6H10S3
Standard InCHIKey:  UBAXRAHSPKWNCX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
Canonical SMILES:  C=CCSSSCC=C
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
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota HerDing*
NPO8321 Allium chinense Species Amaryllidaceae Eukaryota TCM_Taiwan*
NPO10434 Rhodospirillum rubrum Species Rhodospirillaceae Bacteria UNPD*
NPO8146 Aniba megaphylla Species Lauraceae Eukaryota UNPD*
NPO1625 Ovibos moschatus Species Bovidae Eukaryota UNPD*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota UNPD*
NPO9952 Isoplexis sceptrum Species Plantaginaceae Eukaryota UNPD*
NPO4177 Libocedrus decurrens Species Cupressaceae Eukaryota UNPD*
NPO11481 Elephantopus angustifolius Species Asteraceae Eukaryota UNPD*
NPO7565 Allium azureum ledeb Species Amaryllidaceae Eukaryota TCMSP*
NPO24940 Allii sativi bulbus NA NA NA TCMSP*
NPO8321 Allium chinense Species Amaryllidaceae Eukaryota TM-MC*
NPO4520 Allium macrostemon Species Amaryllidaceae Eukaryota TM-MC*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TM-MC*
NPO2055 Berberis integerrima Species Berberidaceae Eukaryota UNPD*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TCMID*
NPO3186 Loranthus parasiticus Species Loranthaceae Eukaryota UNPD*
NPO8817 Herbertus sakuraii Species Herbertaceae Eukaryota UNPD*
NPO13017 Sarcocephalus latifolius Species Rubiaceae Eukaryota UNPD*
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT346 Individual Protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 490 nM 20356305
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 39810.7 nM PubChem BioAssay data set
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 28183.8 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 22387.2 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 25118.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5.1 nM PubChem BioAssay data set
NPT3141 Individual Protein Fatty acid synthase Gallus gallus IC50 = 8370 nM 21726077
NPT616 Cell Line MDCK Canis lupus familiaris Activity = 33.1 % 23163425
NPT616 Cell Line MDCK Canis lupus familiaris Activity = 38.6 % 23163425
NPT616 Cell Line MDCK Canis lupus familiaris Activity = 34.6 % 23163425
NPT616 Cell Line MDCK Canis lupus familiaris Activity = 26.8 % 23163425
NPT616 Cell Line MDCK Canis lupus familiaris IC50 = 50000 nM 23163425
NPT2 Others Unspecified Potency 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9439.2 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 100000 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 NPC220140 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
1.0 High Similarity NPC184203
0.9524 High Similarity NPC142438
0.8333 Intermediate Similarity NPC2088
0.8261 Intermediate Similarity NPC156018
0.8 Intermediate Similarity NPC46648
0.7143 Intermediate Similarity NPC204251
0.7143 Intermediate Similarity NPC168614
0.6364 Remote Similarity NPC239277
0.6087 Remote Similarity NPC33192
0.6087 Remote Similarity NPC254529
0.6061 Remote Similarity NPC277288
0.5833 Remote Similarity NPC476549
0.5833 Remote Similarity NPC225855
0.56 Remote Similarity NPC178306
0.56 Remote Similarity NPC476548
0.56 Remote Similarity NPC326758

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC220140 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   16315
ChEMBL   CHEMBL123040
ZINC  

Physicochemical Properties

Molecular Weight:  177.99
ALogP:  3.21
MLogP:  1.79
XLogP:  2.521
# Rotatable Bonds:  6
Polar Surface Area:  75.9
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  9

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