NPASS Natural Product

Natural Product: NPC30787

Natural Product ID:	NPC30787
Common Name:	Diethoxymethoxyethane
IUPAC Name:	diethoxymethoxyethane
Synonyms:
Molecular Formula:	C7H16O3
Standard InCHIKey:	GKASDNZWUGIAMG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3
Canonical SMILES:	CCOC(OCC)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
NPO29560	Carthami flos	NA	NA	NA				TCMSP*

Biological Activity

Activity Type	# Activity
Potency	3

Activity Type	# Activity
Individual Protein	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	398107.2	nM	PubChem BioAssay data set
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	794.3	nM	PubChem BioAssay data set
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	707.9	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 NPC30787 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	5748
0.1-0.2	19217
0.2-0.3	5140
0.3-0.4	551
0.4-0.5	174
0.5-0.6	46
0.6-0.7	9
0.7-0.8	1
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8696	High Similarity	NPC184593
0.8636	High Similarity	NPC308490
0.8261	Intermediate Similarity	NPC2419
0.7143	Intermediate Similarity	NPC312003
0.68	Remote Similarity	NPC208021
0.68	Remote Similarity	NPC7459
0.6538	Remote Similarity	NPC8368
0.6296	Remote Similarity	NPC35155
0.625	Remote Similarity	NPC173862
0.625	Remote Similarity	NPC43196
0.6154	Remote Similarity	NPC23508
0.6	Remote Similarity	NPC473991
0.6	Remote Similarity	NPC61373
0.5926	Remote Similarity	NPC110107
0.5769	Remote Similarity	NPC217229
0.5714	Remote Similarity	NPC51414
0.5714	Remote Similarity	NPC41485
0.5714	Remote Similarity	NPC3693
0.5714	Remote Similarity	NPC32280
0.5667	Remote Similarity	NPC159398
0.56	Remote Similarity	NPC171090

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC30787 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4717
0.1-0.2	3560
0.2-0.3	618
0.3-0.4	186
0.4-0.5	70
0.5-0.6	8
0.6-0.7	1
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8	Intermediate Similarity	NPD8992	Approved
0.6364	Remote Similarity	NPD8547	Phase 2
0.5882	Remote Similarity	NPD370	Phase 3
0.5714	Remote Similarity	NPD8212	Approved

Structure

External Identifiers

PubChem CID	31214
ChEMBL	CHEMBL1476236
ZINC

Physicochemical Properties

Molecular Weight:	148.11
ALogP:	1.3142
MLogP:	1.9
XLogP:	1.22
# Rotatable Bonds:	9
Polar Surface Area:	27.69
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	0
# Heavy Atoms:	10

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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