NPASS Natural Product

Natural Product: NPC325038

Natural Product ID:	NPC325038
Common Name:	2-Methyl-4-Propyl-1,3-Oxathiane
IUPAC Name:	2-methyl-4-propyl-1,3-oxathiane
Synonyms:
Molecular Formula:	C8H16OS
Standard InCHIKey:	GKGOLPMYJJXRGD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
Canonical SMILES:	CCCC1CCOC(S1)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
NPO17024	Vitis vinifera	Species	Vitaceae	Eukaryota				PMID[25518943]

Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		4896.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		76958.8	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 NPC325038 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	695
0.1-0.2	17595
0.2-0.3	11011
0.3-0.4	1338
0.4-0.5	208
0.5-0.6	42
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	Natural Product ID
0.5789	Remote Similarity	NPC261397
0.575	Remote Similarity	NPC40965
0.5641	Remote Similarity	NPC162547
0.5641	Remote Similarity	NPC327718
0.561	Remote Similarity	NPC322892

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC325038 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	811
0.1-0.2	6455
0.2-0.3	1569
0.3-0.4	260
0.4-0.5	56
0.5-0.6	10
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
0.5882	Remote Similarity	NPD1399	Approved
0.5882	Remote Similarity	NPD1400	Approved
0.5741	Remote Similarity	NPD9390	Phase 2

Structure

External Identifiers

PubChem CID	101010
ChEMBL	CHEMBL3183970
ZINC

Physicochemical Properties

Molecular Weight:	160.09
ALogP:	0.0583
MLogP:	2.12
XLogP:	2.465
# Rotatable Bonds:	4
Polar Surface Area:	34.53
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	10

Download Data

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