NPASS Natural Product

Natural Product: NPC473019

Natural Product ID:	NPC473019
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C14H14O4
Standard InCHIKey:	AYTRFVUVSOOQBN-GQCTYLIASA-N
Standard InCHI:	InChI=1S/C14H14O4/c1-14(2)8-11(15)10-7-9(4-6-13(16)17)3-5-12(10)18-14/h3-7H,8H2,1-2H3,(H,16,17)/b6-4+
Canonical SMILES:	OC(=O)/C=C/c1ccc2c(c1)C(=O)CC(O2)(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20471	Sophora alopecuroides	Species	Fabaceae	Eukaryota	Root barks	Mongolia		PMID[26073007]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	22900	nM	15857140

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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 NPC473019 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	210
0.1-0.2	1232
0.2-0.3	2485
0.3-0.4	5823
0.4-0.5	7226
0.5-0.6	2895
0.6-0.7	5698
0.7-0.8	4661
0.8-0.85	626
0.85-0.9	30
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8207	Intermediate Similarity	NPC164205
0.8207	Intermediate Similarity	NPC70764
0.8207	Intermediate Similarity	NPC469932
0.8214	Intermediate Similarity	NPC301217
0.8214	Intermediate Similarity	NPC220062

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473019 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	238
0.1-0.2	979
0.2-0.3	1335
0.3-0.4	2301
0.4-0.5	2134
0.5-0.6	1376
0.6-0.7	582
0.7-0.8	184
0.8-0.85	26
0.85-0.9	5
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7066	Intermediate Similarity	NPD8312	Approved
0.7066	Intermediate Similarity	NPD8313	Approved
0.707	Intermediate Similarity	NPD1465	Phase 2
0.7077	Intermediate Similarity	NPD2684	Approved
0.7077	Intermediate Similarity	NPD6831	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL3600415
ZINC

Physicochemical Properties

Molecular Weight:	246.09
ALogP:	0.3323
MLogP:	2.56
XLogP:	2.404
# Rotatable Bonds:	5
Polar Surface Area:	63.6
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	18

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