NPASS Natural Product

Natural Product: NPC196982

Natural Product ID:	NPC196982
Common Name:	Diethyl Sulfide
IUPAC Name:	ethylsulfanylethane
Synonyms:	Diethyl Sulfide; Ethylsulfanyl-Ethane
Molecular Formula:	C4H10S
Standard InCHIKey:	LJSQFQKUNVCTIA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3
Canonical SMILES:	CCSCC
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
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota				TCM_Taiwan*

Biological Activity

Activity Type	# Activity
Potency	20

Activity Type	# Activity
Individual Protein	5
Others	15

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified		Potency	163.8	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	58128.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	65221.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	72514.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	58128.9	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	65221.6	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency	58128.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	51807.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	6462.8	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	58128.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	51336	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 NPC196982 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	26302
0.1-0.2	4112
0.2-0.3	372
0.3-0.4	61
0.4-0.5	19
0.5-0.6	16
0.6-0.7	7
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
0.6842	Remote Similarity	NPC239277
0.6667	Remote Similarity	NPC49871
0.6667	Remote Similarity	NPC264395
0.6522	Remote Similarity	NPC156018
0.65	Remote Similarity	NPC266796
0.65	Remote Similarity	NPC254529
0.619	Remote Similarity	NPC476549
0.5909	Remote Similarity	NPC476548
0.5909	Remote Similarity	NPC326758
0.5833	Remote Similarity	NPC317406

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC196982 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	7469
0.1-0.2	1508
0.2-0.3	144
0.3-0.4	33
0.4-0.5	7
0.5-0.6	0
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	9609
ChEMBL	CHEMBL117181
ZINC

Physicochemical Properties

Molecular Weight:	90.05
ALogP:	1.296
MLogP:	1.79
XLogP:	2.027
# Rotatable Bonds:	4
Polar Surface Area:	25.3
# H-Bond Aceptor:	0
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	5

Download Data

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