NPASS Natural Product

Natural Product: NPC317724

Natural Product ID:	NPC317724
Common Name:	2-[2-(2-Methoxyethoxy)Ethoxy]Ethanol
IUPAC Name:	2-[2-(2-methoxyethoxy)ethoxy]ethanol
Synonyms:
Molecular Formula:	C7H16O4
Standard InCHIKey:	JLGLQAWTXXGVEM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3
Canonical SMILES:	COCCOCCOCCO
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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota				PMID[25518943]

Biological Activity

Activity Type	# Activity
Potency	10

Activity Type	# Activity
Individual Protein	4
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT540	Individual Protein	Bile acid receptor FXR	Homo sapiens	Potency	1.4	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	68589.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	7761.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	489.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	17228.9	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	54947.7	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	9998.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	76958.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	17632.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	44.7	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 NPC317724 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	2311
0.1-0.2	17620
0.2-0.3	9152
0.3-0.4	1380
0.4-0.5	287
0.5-0.6	117
0.6-0.7	13
0.7-0.8	1
0.8-0.85	2
0.85-0.9	2
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.92	High Similarity	NPC230452
0.92	High Similarity	NPC329496
0.9167	High Similarity	NPC237965
0.9167	High Similarity	NPC318912
0.88	High Similarity	NPC304786
0.8519	High Similarity	NPC238135
0.8462	Intermediate Similarity	NPC128335
0.8148	Intermediate Similarity	NPC272307
0.75	Intermediate Similarity	NPC43196
0.6786	Remote Similarity	NPC140389
0.6667	Remote Similarity	NPC149567
0.6538	Remote Similarity	NPC321400
0.6486	Remote Similarity	NPC152008
0.6429	Remote Similarity	NPC114270
0.6389	Remote Similarity	NPC197039
0.6286	Remote Similarity	NPC24967
0.6286	Remote Similarity	NPC313405
0.6286	Remote Similarity	NPC103612
0.6176	Remote Similarity	NPC227267
0.6129	Remote Similarity	NPC301586
0.6129	Remote Similarity	NPC33415
0.6	Remote Similarity	NPC325165
0.5946	Remote Similarity	NPC473991
0.5938	Remote Similarity	NPC232172
0.5926	Remote Similarity	NPC61373
0.5926	Remote Similarity	NPC294703
0.5862	Remote Similarity	NPC157340
0.5862	Remote Similarity	NPC94144
0.5862	Remote Similarity	NPC87529
0.5833	Remote Similarity	NPC2724
0.5806	Remote Similarity	NPC320326
0.5769	Remote Similarity	NPC311000
0.5714	Remote Similarity	NPC110344
0.5714	Remote Similarity	NPC299484
0.5714	Remote Similarity	NPC88839
0.5714	Remote Similarity	NPC219266
0.5714	Remote Similarity	NPC140229
0.5667	Remote Similarity	NPC88887
0.5667	Remote Similarity	NPC317545
0.5641	Remote Similarity	NPC266553
0.5625	Remote Similarity	NPC316272
0.5625	Remote Similarity	NPC88135

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC317724 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	3460
0.1-0.2	4376
0.2-0.3	925
0.3-0.4	262
0.4-0.5	103
0.5-0.6	30
0.6-0.7	5
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
0.6429	Remote Similarity	NPD8225	Phase 3
0.625	Remote Similarity	NPD8547	Phase 2
0.6129	Remote Similarity	NPD8549	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD8226	Approved
0.5769	Remote Similarity	NPD8223	Approved
0.5758	Remote Similarity	NPD901	Approved
0.5625	Remote Similarity	NPD30	Approved
0.5625	Remote Similarity	NPD3216	Phase 3

Structure

External Identifiers

PubChem CID	8178
ChEMBL	CHEMBL1794613
ZINC

Physicochemical Properties

Molecular Weight:	164.10
ALogP:	-0.7507
MLogP:	1.79
XLogP:	-1.069
# Rotatable Bonds:	10
Polar Surface Area:	47.92
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	11

Download Data

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General Info & Identifiers & Properties
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