NPASS Natural Product

Natural Product: NPC239277

Natural Product ID:	NPC239277
Common Name:	Dipropyltetrasulfide
IUPAC Name:	1-(propyltetrasulfanyl)propane
Synonyms:	1,4-Dipropyltetrasulfane
Molecular Formula:	C6H14S4
Standard InCHIKey:	GJKGKILUTIBVOI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C6H14S4/c1-3-5-7-9-10-8-6-4-2/h3-6H2,1-2H3
Canonical SMILES:	CCCSSSSCCC
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				TM-MC*

Biological Activity

Activity Type	# Activity
MIC	3

Activity Type	# Activity
Organism	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		MIC	=	1	ug/ml	22560472
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32	ug/ml	22560472

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 NPC239277 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	23615
0.1-0.2	6563
0.2-0.3	539
0.3-0.4	113
0.4-0.5	37
0.5-0.6	10
0.6-0.7	5
0.7-0.8	6
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC254529
0.7895	Intermediate Similarity	NPC476549
0.7647	Intermediate Similarity	NPC264395
0.7647	Intermediate Similarity	NPC49871
0.75	Intermediate Similarity	NPC476548
0.75	Intermediate Similarity	NPC326758
0.7368	Intermediate Similarity	NPC266796
0.6842	Remote Similarity	NPC196982
0.6818	Remote Similarity	NPC476550
0.6818	Remote Similarity	NPC142438
0.6364	Remote Similarity	NPC220140
0.6364	Remote Similarity	NPC184203
0.5769	Remote Similarity	NPC46648

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC239277 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7307
0.1-0.2	1613
0.2-0.3	188
0.3-0.4	38
0.4-0.5	8
0.5-0.6	7
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
0.5833	Remote Similarity	NPD8552	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD8550	Phase 3

Structure

External Identifiers

PubChem CID	104285
ChEMBL	CHEMBL2030130
ZINC

Physicochemical Properties

Molecular Weight:	214.00
ALogP:	1.9122
MLogP:	1.68
XLogP:	3.508
# Rotatable Bonds:	9
Polar Surface Area:	101.2
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	10

Download Data

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Structure MOL file
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Similar NPs/Drugs