NPASS Natural Product

Natural Product: NPC201332

Natural Product ID:	NPC201332
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C9H8N2O3
Standard InCHIKey:	ATJLTTDKKHOYFB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H8N2O3/c1-14-8-5-11-6(4-10-8)7(12)2-3-9(11)13/h2-5,12H,1H3
Canonical SMILES:	COc1ncc2n(c1)c(=O)ccc2O
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
NPO23024	Epimedium koreanum	Species	Berberidaceae	Eukaryota	Aerial parts	Herbal garden of Chungbuk National University, Cheongju, Korea	2012-OCT	PMID[24963714]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	50000	nM	15974617
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	50000	nM	24571273

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 NPC201332 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	38
0.1-0.2	5182
0.2-0.3	22767
0.3-0.4	2593
0.4-0.5	272
0.5-0.6	35
0.6-0.7	2
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
0.6456	Remote Similarity	NPC78625
0.619	Remote Similarity	NPC326126

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC201332 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	58
0.1-0.2	571
0.2-0.3	6794
0.3-0.4	1545
0.4-0.5	180
0.5-0.6	13
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
0.5714	Remote Similarity	NPD413	Approved

Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL3314712
ZINC

Physicochemical Properties

Molecular Weight:	192.05
ALogP:	-0.9457
MLogP:	1.9
XLogP:	-0.098
# Rotatable Bonds:	3
Polar Surface Area:	62.13
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	14

Download Data

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General Info & Identifiers & Properties
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