NPASS Natural Product

Natural Product: NPC171090

Natural Product ID:	NPC171090
Common Name:	Sulfuric Acid Diethyl Ester
IUPAC Name:	diethyl sulfate
Synonyms:	Sulfuric acid diethyl ester
Molecular Formula:	C4H10O4S
Standard InCHIKey:	DENRZWYUOJLTMF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
Canonical SMILES:	CCOS(=O)(=O)OCC
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
NPO17237	Ephedra herba	Species	Ephedraceae	Eukaryota				TCMSP*

Biological Activity

Activity Type	# Activity
Potency	10

Activity Type	# Activity
Others	10

Target ID	Target Type	Target Name	Activity Type	Value	Unit	Reference
NPT2	Others	Unspecified	Potency	2189.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	54538.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	48966.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	54482.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	76958.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	19515.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	68659.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Potency	4896.6	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 NPC171090 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	9474
0.1-0.2	18549
0.2-0.3	2264
0.3-0.4	418
0.4-0.5	119
0.5-0.6	60
0.6-0.7	4
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	Natural Product ID
0.75	Intermediate Similarity	NPC474048
0.6667	Remote Similarity	NPC117730
0.6522	Remote Similarity	NPC327597
0.6364	Remote Similarity	NPC43196
0.6207	Remote Similarity	NPC272426
0.5833	Remote Similarity	NPC217229
0.5833	Remote Similarity	NPC308490
0.5806	Remote Similarity	NPC474089
0.5806	Remote Similarity	NPC474120
0.56	Remote Similarity	NPC23508
0.56	Remote Similarity	NPC30787
0.56	Remote Similarity	NPC2419
0.56	Remote Similarity	NPC208021

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC171090 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	5345
0.1-0.2	3067
0.2-0.3	507
0.3-0.4	175
0.4-0.5	49
0.5-0.6	11
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	Drug ID	Developmental Stage
0.6923	Remote Similarity	NPD9054	Approved
0.68	Remote Similarity	NPD8548	Clinical (unspecified phase)
0.65	Remote Similarity	NPD8547	Phase 2
0.6207	Remote Similarity	NPD907	Approved
0.6207	Remote Similarity	NPD1461	Approved
0.6207	Remote Similarity	NPD908	Approved
0.6	Remote Similarity	NPD8559	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	6163
ChEMBL	CHEMBL163100
ZINC

Physicochemical Properties

Molecular Weight:	154.03
ALogP:	0.345
MLogP:	1.35
XLogP:	-0.982
# Rotatable Bonds:	6
Polar Surface Area:	60.98
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	9

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