NPASS Natural Product

Natural Product: NPC261397

Natural Product ID:	NPC261397
Common Name:	3-Methylsulfanylpropan-1-Ol
IUPAC Name:	3-methylsulfanylpropan-1-ol
Synonyms:
Molecular Formula:	C4H10OS
Standard InCHIKey:	CZUGFKJYCPYHHV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
Canonical SMILES:	CSCCCO
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota		PMID[25518943]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[17314143]
NPO29551	Mori fructus	NA	NA	NA		TCMSP*
NPO23448	Vinegar	NA	NA	NA		TCMID*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1314	Individual Protein	Methionyl-tRNA synthetase	Escherichia coli K-12	Inhibition	=	0	%	9934462

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 NPC261397 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	5502
0.1-0.2	20640
0.2-0.3	3957
0.3-0.4	569
0.4-0.5	150
0.5-0.6	53
0.6-0.7	15
0.7-0.8	1
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8929	High Similarity	NPC327718
0.8462	Intermediate Similarity	NPC317406
0.7097	Intermediate Similarity	NPC162547
0.697	Remote Similarity	NPC14778
0.6667	Remote Similarity	NPC85721
0.6667	Remote Similarity	NPC294703
0.6667	Remote Similarity	NPC317060
0.6538	Remote Similarity	NPC311000
0.6429	Remote Similarity	NPC110344
0.6429	Remote Similarity	NPC299484
0.6429	Remote Similarity	NPC88839
0.6207	Remote Similarity	NPC52403
0.6207	Remote Similarity	NPC39977
0.6	Remote Similarity	NPC94144
0.6	Remote Similarity	NPC256186
0.6	Remote Similarity	NPC245688
0.6	Remote Similarity	NPC23071
0.6	Remote Similarity	NPC87529
0.5897	Remote Similarity	NPC329545
0.5862	Remote Similarity	NPC219266
0.5806	Remote Similarity	NPC140389
0.5806	Remote Similarity	NPC88887
0.5806	Remote Similarity	NPC275462
0.5806	Remote Similarity	NPC190797
0.5806	Remote Similarity	NPC232554
0.5789	Remote Similarity	NPC325038
0.5714	Remote Similarity	NPC236761
0.5714	Remote Similarity	NPC163707
0.5625	Remote Similarity	NPC560

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC261397 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3919
0.1-0.2	4233
0.2-0.3	743
0.3-0.4	198
0.4-0.5	56
0.5-0.6	10
0.6-0.7	1
0.7-0.8	1
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
0.75	Intermediate Similarity	NPD8231	Approved
0.6538	Remote Similarity	NPD8223	Approved
0.5714	Remote Similarity	NPD8224	Approved

Structure

External Identifiers

PubChem CID	10448
ChEMBL	CHEMBL332887
ZINC

Physicochemical Properties

Molecular Weight:	106.05
ALogP:	-0.0322
MLogP:	1.68
XLogP:	0.895
# Rotatable Bonds:	5
Polar Surface Area:	45.53
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	6

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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