NPASS Natural Product

Natural Product: NPC181124

Natural Product ID:	NPC181124
Common Name:	Isoformonentin
IUPAC Name:	3-(4-hydroxyphenyl)-7-methoxychromen-4-one
Synonyms:	Isoformonentin
Molecular Formula:	C16H12O4
Standard InCHIKey:	LNIQZRIHAMVRJA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3
Canonical SMILES:	COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)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
NPO10038.1	Abies pinsapo var. marocana	Varieties	Pinaceae	Eukaryota	UNPD*
NPO10132	Schizophyllum lobatum	Species	Schizophyllaceae	Eukaryota	UNPD*
NPO1086	Botrytis cinerea	Species	Sclerotiniaceae	Eukaryota	UNPD*
NPO11127	Inulanthera calva	Species	Asteraceae	Eukaryota	UNPD*
NPO12152	Nicotiana raimondii	Species	Solanaceae	Eukaryota	UNPD*
NPO1293	Streptomyces matensis	Species	Streptomycetaceae	Bacteria	UNPD*
NPO13474	Euphrasia genargentea	Species	Orobanchaceae	Eukaryota	UNPD*
NPO1473	Xanthorhiza simplicissima	Species	Ranunculaceae	Eukaryota	UNPD*
NPO15835	Glycyrrhiza	Species	Fabaceae	Eukaryota	TCMSP*
NPO15875	Scolopia chinensis	Species	Salicaceae	Eukaryota	UNPD*

Showing 1 to 10 of 53 entries

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Biological Activity

Activity Type	# Activity
IC50	1
Others	8

Activity Type	# Activity
Cell Line	4
Individual Protein	4
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	68.5	%	20669983
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Inhibition	=	33.2	%	20669983
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	82.7	%	20669983
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	50	%	20669983
NPT2	Others	Unspecified		IC50	=	1100000	nM	6330305
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	43	%	20669983
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	24	%	20669983
NPT83	Cell Line	MCF7	Homo sapiens	FC	=	3		20669983
NPT83	Cell Line	MCF7	Homo sapiens	FC	=	4		20669983

Showing 1 to 9 of 9 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 NPC181124 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 NPC181124 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	3764
ChEMBL	CHEMBL453280
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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