NPASS Natural Product

Natural Product: NPC203747

Natural Product ID:	NPC203747
Common Name:	7,4'-Dihydroxy-3',5'-Dimethoxyisoflavone
IUPAC Name:	7-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
Synonyms:
Molecular Formula:	C17H14O6
Standard InCHIKey:	KAAIDCFNSXASKK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O6/c1-21-14-5-9(6-15(22-2)17(14)20)12-8-23-13-7-10(18)3-4-11(13)16(12)19/h3-8,18,20H,1-2H3
Canonical SMILES:	COc1cc(cc(c1O)OC)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	Isolation Part	Collection Location	Collection Time	Reference
NPO21911	Tephrosia purpurea	Species	Fabaceae	Eukaryota				PMID[9322358]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	2

Activity Type	# Activity
Individual Protein	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	63700	nM	Open TG-GATES in vivo data: Pathology
NPT2	Others	Unspecified		Ratio	>	3.7		24360560
NPT440	Individual Protein	Quinone oxidoreductase	Mus musculus	CD	=	17.2	nM	Open TG-GATES in vivo data: Pathology

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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 NPC203747 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 NPC203747 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

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Structure

NPC203747 OpenBabel07101719512D 23 25 0 0 0 0 0 0 0 0999 V2000 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 4.3301 -2.5000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 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 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 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 9 2 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5323742
ChEMBL	CHEMBL457942
ZINC

Physicochemical Properties

Molecular Weight:	314.08
ALogP:	-1.6909
MLogP:	2.67
XLogP:	1.587
# Rotatable Bonds:	7
Polar Surface Area:	85.22
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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