NPASS Natural Product

Natural Product: NPC230452

Natural Product ID:	NPC230452
Common Name:	Tetraethylene Glycol
IUPAC Name:	2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
Synonyms:
Molecular Formula:	C8H18O5
Standard InCHIKey:	UWHCKJMYHZGTIT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
Canonical SMILES:	OCCOCCOCCOCCO
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
NPO29545	Capsici fructus	NA	NA	NA				TCMSP*
NPO26327	Chaenomeles sinensis	Species	Rosaceae	Eukaryota				TCMSP*

Biological Activity

Activity Type	# Activity
Potency	9

Activity Type	# Activity
Individual Protein	2
Others	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	194.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	6.3	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	15355.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	8893.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	394	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	1256.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	24857.2	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 NPC230452 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	2230
0.1-0.2	17661
0.2-0.3	9197
0.3-0.4	1396
0.4-0.5	301
0.5-0.6	87
0.6-0.7	9
0.7-0.8	2
0.8-0.85	3
0.85-0.9	1
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC329496
0.92	High Similarity	NPC317724
0.8519	High Similarity	NPC238135
0.84	Intermediate Similarity	NPC318912
0.84	Intermediate Similarity	NPC237965
0.8077	Intermediate Similarity	NPC304786
0.7778	Intermediate Similarity	NPC128335
0.75	Intermediate Similarity	NPC272307
0.68	Remote Similarity	NPC43196
0.6667	Remote Similarity	NPC149567
0.6538	Remote Similarity	NPC321400
0.6486	Remote Similarity	NPC152008
0.6389	Remote Similarity	NPC197039
0.6207	Remote Similarity	NPC140389
0.6176	Remote Similarity	NPC227267
0.6129	Remote Similarity	NPC301586
0.6129	Remote Similarity	NPC33415
0.5946	Remote Similarity	NPC473991
0.5926	Remote Similarity	NPC61373
0.5862	Remote Similarity	NPC114270
0.5862	Remote Similarity	NPC157340
0.5833	Remote Similarity	NPC103612
0.5833	Remote Similarity	NPC24967
0.5833	Remote Similarity	NPC313405
0.5806	Remote Similarity	NPC320326
0.575	Remote Similarity	NPC31121
0.5714	Remote Similarity	NPC219266
0.5714	Remote Similarity	NPC140229
0.5667	Remote Similarity	NPC317545
0.5641	Remote Similarity	NPC266553

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC230452 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3331
0.1-0.2	4479
0.2-0.3	954
0.3-0.4	271
0.4-0.5	95
0.5-0.6	27
0.6-0.7	4
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
0.6667	Remote Similarity	NPD7374	Approved
0.6486	Remote Similarity	NPD7536	Approved
0.625	Remote Similarity	NPD901	Approved
0.6129	Remote Similarity	NPD8549	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD8226	Approved
0.5862	Remote Similarity	NPD8225	Phase 3
0.5625	Remote Similarity	NPD30	Approved
0.5625	Remote Similarity	NPD3216	Phase 3
0.56	Remote Similarity	NPD8547	Phase 2

Structure

External Identifiers

PubChem CID	8200
ChEMBL	CHEMBL1235254
ZINC

Physicochemical Properties

Molecular Weight:	194.12
ALogP:	-1.2901
MLogP:	1.79
XLogP:	-1.778
# Rotatable Bonds:	12
Polar Surface Area:	68.15
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	13

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