NPASS Natural Product

Natural Product: NPC116632

Natural Product ID:	NPC116632
Common Name:	4',7-Dimethoxy-5-Hydroxygenistein
IUPAC Name:	5-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one
Synonyms:	5-Hydroxy4',7-Dimethoxyisoflavone
Molecular Formula:	C17H14O5
Standard InCHIKey:	DQNLRFRBAWCJHQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-12(21-2)7-14(18)16(15)17(13)19/h3-9,18H,1-2H3
Canonical SMILES:	COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11127	Inulanthera calva	Species	Asteraceae	Eukaryota	UNPD*
NPO12152	Nicotiana raimondii	Species	Solanaceae	Eukaryota	UNPD*
NPO14474	Klasea sogdiana	Species	Asteraceae	Eukaryota	UNPD*
NPO15875	Scolopia chinensis	Species	Salicaceae	Eukaryota	UNPD*
NPO24639	Streptomyces filamentosus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO26656	Heliotropium hirsutissimum	Species	Heliotropiaceae	Eukaryota	UNPD*
NPO4061	Trollius europaeus	Species	Ranunculaceae	Eukaryota	UNPD*
NPO5137	Myristica malabarica	Species	Myristicaceae	Eukaryota	TCMID*
NPO5137	Myristica malabarica	Species	Myristicaceae	Eukaryota	HerDing*
NPO546	Candida albicans	Species	Debaryomycetaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
AC50	4
EC50	1
GI50	56
Others	4
Potency	19

Activity Type	# Activity
Cell Line	60
Individual Protein	14
Organism	2
Others	4
Protein Complex	1
Protein-Protein Interaction	1
Uncleic Acid	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	35.48	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI	=	5.14	nM	10.1007/s00044-009-9271-z
NPT139	Cell Line	HT-29	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI	=	4.18	nM	10.1007/s00044-009-9271-z
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		23109.3	nM	PubChem BioAssay data set
NPT157	Individual Protein	Breast cancer type 1 susceptibility protein	Homo sapiens	Potency		2511.9	nM	PubChem BioAssay data set

Showing 1 to 10 of 83 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 NPC116632 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 NPC116632 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

CID116632 OpenBabel06191715472D 22 24 0 0 0 0 0 0 0 0999 V2000 -4.3301 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 -0.5000 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 -3.4641 -0.0000 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 -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 -0.8660 -1.5000 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 -3.4641 1.0000 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 -0.8660 -0.5000 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 0.8660 -0.5000 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 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5386259
ChEMBL	CHEMBL464433
ZINC

Physicochemical Properties

Molecular Weight:	298.08
ALogP:	-1.2306
MLogP:	2.78
XLogP:	2.55
# Rotatable Bonds:	6
Polar Surface Area:	64.99
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

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