NPASS Natural Product

Natural Product: NPC139364

Natural Product ID:	NPC139364
Common Name:	3'-Methoxydaidzein
IUPAC Name:	7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Synonyms:	3'-Methoxydaidzein
Molecular Formula:	C16H12O5
Standard InCHIKey:	MUYAUELJBWQNDH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3
Canonical SMILES:	COc1cc(ccc1O)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
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*
NPO11223	Pleurotus japonicus	Species	Pleurotaceae	Eukaryota	UNPD*
NPO11534	Astragalus spinosus	Species	Fabaceae	Eukaryota	UNPD*
NPO11789	Swertia decussata	Species	Gentianaceae	Eukaryota	UNPD*
NPO11910	Peltogyne pubescens	Species	Fabaceae	Eukaryota	UNPD*
NPO12169	Ranunculus peltatus	Species	Ranunculaceae	Eukaryota	UNPD*
NPO12284	Hydrangea serrata	Species	Hydrangeaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
ED50	1
GI50	2
IC50	1
Others	8

Activity Type	# Activity
Cell Line	9
Organism	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		ED50	=	0.805	nM	20800321
NPT2	Others	Unspecified		GI50	=	75000	nM	19818612
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	5.8	nM	19928832
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	1.2	nM	19928832
NPT396	Cell Line	T47D	Homo sapiens	Activity	>	0.1	nM	19928832
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	6800	nM	14640516
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	2.2	nM	19928832
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	1.1	nM	19928832
NPT83	Cell Line	MCF7	Homo sapiens	Activity	>	0.1	nM	19928832
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	4.7	nM	19928832

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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 NPC139364 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	285
0.1-0.2	1215
0.2-0.3	2532
0.3-0.4	6365
0.4-0.5	6660
0.5-0.6	2276
0.6-0.7	3499
0.7-0.8	4358
0.8-0.85	1878
0.85-0.9	1236
0.9-0.95	526
0.95-1	59

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Similarity Score	Similarity Level	Natural Product ID
0.9262	High Similarity	NPC292214
0.9262	High Similarity	NPC273462
0.9262	High Similarity	NPC160951
0.9262	High Similarity	NPC176775
0.9262	High Similarity	NPC206238

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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 NPC139364 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	311
0.1-0.2	881
0.2-0.3	1533
0.3-0.4	2592
0.4-0.5	1944
0.5-0.6	1163
0.6-0.7	534
0.7-0.8	143
0.8-0.85	35
0.85-0.9	18
0.9-0.95	7
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7011	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD4662	Approved
0.7012	Intermediate Similarity	NPD4661	Approved
0.7024	Intermediate Similarity	NPD6844	Discontinued
0.7037	Intermediate Similarity	NPD2354	Approved

Showing 1 to 5 of 200 entries

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Structure

CID139364 OpenBabel06191715492D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5319422
ChEMBL	CHEMBL450602
ZINC

Physicochemical Properties

Molecular Weight:	284.07
ALogP:	-1.6391
MLogP:	2.67
XLogP:	2.031
# Rotatable Bonds:	5
Polar Surface Area:	75.99
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	21

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