NPASS Natural Product

Natural Product: NPC209560

Natural Product ID:	NPC209560
Common Name:	Formononetin
IUPAC Name:	7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
Synonyms:	NSC-93360
Molecular Formula:	C16H12O4
Standard InCHIKey:	HKQYGTCOTHHOMP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Canonical SMILES:	COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	UNPD*
NPO10038.1	Abies pinsapo var. marocana	Varieties	Pinaceae	Eukaryota	UNPD*
NPO10132	Schizophyllum lobatum	Species	Schizophyllaceae	Eukaryota	UNPD*
NPO10546	Allagopappus viscosissimus	Species	Asteraceae	Eukaryota	UNPD*
NPO1086	Botrytis cinerea	Species	Sclerotiniaceae	Eukaryota	UNPD*
NPO10917	Junceella gemmacea	Species	Ellisellidae	Eukaryota	UNPD*
NPO11223	Pleurotus japonicus	Species	Pleurotaceae	Eukaryota	UNPD*
NPO11253	Knema glomerata	Species	Myristicaceae	Eukaryota	PMID[8201311]
NPO11523	Erysimum leptophyllum	Species	Brassicaceae	Eukaryota	UNPD*
NPO11534	Astragalus spinosus	Species	Fabaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
ED50	3
GI50	58
IC50	39
Kd	2
MIC	7
Others	51
Potency	65

Activity Type	# Activity
Cell Line	88
Individual Protein	54
Organism	20
Others	61
Protein Complex	1
Protein-Protein Interaction	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	43.51	ug/ml	26248805
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	FC	=	12.2		23265844
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	FC	=	7.4		23265844
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	17.6	%	3379415

Showing 1 to 10 of 210 entries

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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 NPC209560 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	229
0.1-0.2	1194
0.2-0.3	2372
0.3-0.4	5630
0.4-0.5	7500
0.5-0.6	2428
0.6-0.7	4233
0.7-0.8	4114
0.8-0.85	1571
0.85-0.9	1041
0.9-0.95	503
0.95-1	74

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Similarity Score	Similarity Level	Natural Product ID
0.9291	High Similarity	NPC266572
0.9291	High Similarity	NPC168085
0.9291	High Similarity	NPC139364
0.9291	High Similarity	NPC194653
0.9291	High Similarity	NPC203747

Showing 1 to 5 of 200 entries

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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 NPC209560 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	251
0.1-0.2	928
0.2-0.3	1348
0.3-0.4	2358
0.4-0.5	2211
0.5-0.6	1310
0.6-0.7	516
0.7-0.8	172
0.8-0.85	40
0.85-0.9	18
0.9-0.95	7
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7067	Intermediate Similarity	NPD3140	Approved
0.707	Intermediate Similarity	NPD7213	Phase 3
0.707	Intermediate Similarity	NPD7212	Phase 2
0.7073	Intermediate Similarity	NPD6971	Discontinued
0.7075	Intermediate Similarity	NPD2861	Phase 2

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	5280378
ChEMBL	CHEMBL242341
ZINC

Physicochemical Properties

Molecular Weight:	268.07
ALogP:	-1.1788
MLogP:	2.78
XLogP:	2.994
# Rotatable Bonds:	4
Polar Surface Area:	55.76
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	20

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