NPASS Natural Product

Natural Product: NPC49871

Natural Product ID:	NPC49871
Common Name:	1-Propanethiol
IUPAC Name:	propane-1-thiol
Synonyms:
Molecular Formula:	C3H8S
Standard InCHIKey:	SUVIGLJNEAMWEG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
Canonical SMILES:	CCCS
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[17314143]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota		TCM_Taiwan*
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota		PMID[16748484]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota		TCM_Taiwan*
NPO4934	Phaseolus vulgaris	Species	Fabaceae	Eukaryota		TCM_Taiwan*
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota		DOI[10.3923/pjbs.2013.1138.1144]
NPO23230	Allium cepa	Species	Amaryllidaceae	Eukaryota		TM-MC*
NPO667	Bulbus allii fistulosi	NA	NA	NA		TCMID*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2822	Organism	Arvicola amphibius	Arvicola amphibius	Activity	=	40.8	%	23225271

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 NPC49871 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	25988
0.1-0.2	4364
0.2-0.3	413
0.3-0.4	86
0.4-0.5	21
0.5-0.6	9
0.6-0.7	4
0.7-0.8	2
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC264395
0.8235	Intermediate Similarity	NPC266796
0.7647	Intermediate Similarity	NPC239277
0.7222	Intermediate Similarity	NPC254529
0.6842	Remote Similarity	NPC476549
0.6667	Remote Similarity	NPC196982
0.65	Remote Similarity	NPC476548
0.65	Remote Similarity	NPC326758
0.5909	Remote Similarity	NPC142438
0.5909	Remote Similarity	NPC476550

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC49871 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7736
0.1-0.2	1235
0.2-0.3	147
0.3-0.4	29
0.4-0.5	10
0.5-0.6	4
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

External Identifiers

PubChem CID	7848
ChEMBL	CHEMBL1236818
ZINC

Physicochemical Properties

Molecular Weight:	76.03
ALogP:	0.2859
MLogP:	1.68
XLogP:	1.663
# Rotatable Bonds:	3
Polar Surface Area:	38.8
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	4

Download Data

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