NPASS Natural Product

Natural Product: NPC254529

Natural Product ID:	NPC254529
Common Name:	2-(Butan-2-Yldisulfanyl)Butane
IUPAC Name:	2-(butan-2-yldisulfanyl)butane
Synonyms:
Molecular Formula:	C8H18S2
Standard InCHIKey:	QTWKINKGAHTPFJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3
Canonical SMILES:	CCC(SSC(CC)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO3083	Ferula assafoetida	Species	Apiaceae	Eukaryota	TM-MC*
NPO3780	Ferula fukanensis	Species	Apiaceae	Eukaryota	TM-MC*
NPO3412	Ferula sinkiangensis	Species	Apiaceae	Eukaryota	TM-MC*

Biological Activity

Activity Type	# Activity
Potency	5

Activity Type	# Activity
Others	5

Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	173.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	109.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	8634.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	43641.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	61644.8	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 NPC254529 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	18239
0.1-0.2	11511
0.2-0.3	879
0.3-0.4	193
0.4-0.5	36
0.5-0.6	19
0.6-0.7	4
0.7-0.8	6
0.8-0.85	2
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	NPC239277
0.8095	Intermediate Similarity	NPC476550
0.75	Intermediate Similarity	NPC476549
0.7222	Intermediate Similarity	NPC49871
0.7222	Intermediate Similarity	NPC264395
0.7143	Intermediate Similarity	NPC476548
0.7143	Intermediate Similarity	NPC326758
0.7	Intermediate Similarity	NPC266796
0.6522	Remote Similarity	NPC142438
0.65	Remote Similarity	NPC196982
0.6087	Remote Similarity	NPC220140
0.6087	Remote Similarity	NPC184203

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC254529 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	6378
0.1-0.2	2419
0.2-0.3	293
0.3-0.4	49
0.4-0.5	19
0.5-0.6	3
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	94314
ChEMBL	CHEMBL3189103
ZINC

Physicochemical Properties

Molecular Weight:	178.08
ALogP:	0.7096
MLogP:	2.12
XLogP:	3.592
# Rotatable Bonds:	9
Polar Surface Area:	50.6
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	10

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