NPASS Natural Product

Natural Product: NPC70136

Natural Product ID:	NPC70136
Common Name:	3',4',7-Trihydroxyflavon
IUPAC Name:	2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
Synonyms:	3',4',7-Trihydroxyflavon; 3',4',7-Trihydroxyflavone; 7,3',4'-Trihydroxyflavone
Molecular Formula:	C15H10O5
Standard InCHIKey:	PVFGJHYLIHMCQD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
Canonical SMILES:	Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	UNPD*
NPO10917	Junceella gemmacea	Species	Ellisellidae	Eukaryota	UNPD*
NPO12181	Albizia julibrissin	Species	Fabaceae	Eukaryota	TM-MC*
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	TM-MC*
NPO26403	Brachymeris montana	NA	NA	NA	UNPD*
NPO26531	Aeschrion excelsa	NA	NA	NA	UNPD*
NPO26559	Glycine soja	Species	Fabaceae	Eukaryota	UNPD*
NPO26722	Dorstenia dinklagei	Species	Moraceae	Eukaryota	UNPD*
NPO26788	Sophora viciifolia	Species	Fabaceae	Eukaryota	TCMID*
NPO26788	Sophora viciifolia	Species	Fabaceae	Eukaryota	HerDing*

Showing 1 to 10 of 24 entries

Previous1 2 3Next

Biological Activity

Activity Type	# Activity
IC50	17
Others	9

Activity Type	# Activity
Cell Line	5
Individual Protein	10
Organism	2
Others	9

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1161	Cell Line	CHO	Cricetulus griseus	IC50	=	49300	nM	19572738
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	>	40000	nM	15588081
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	>	40000	nM	10.1039/C0MD00241K
NPT2	Others	Unspecified		Activity	=	4.3	nM	11020290
NPT2	Others	Unspecified		Ratio IC50	=	3		19572738
NPT2	Others	Unspecified		Activity	=	84.9	%	20692831
NPT2	Others	Unspecified		IC50	=	5200	nM	23871908
NPT2	Others	Unspecified		IC50	=	3700	nM	23871908
NPT2	Others	Unspecified		IC50	=	14700	nM	23871908
NPT2	Others	Unspecified		IC50	=	13500	nM	23871908

Showing 1 to 10 of 26 entries

Previous1 2 3Next

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 NPC70136 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	331
0.1-0.2	1377
0.2-0.3	3389
0.3-0.4	7667
0.4-0.5	4678
0.5-0.6	2455
0.6-0.7	3605
0.7-0.8	4088
0.8-0.85	1631
0.85-0.9	1147
0.9-0.95	467
0.95-1	54

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.9247	High Similarity	NPC166753
0.9247	High Similarity	NPC306821
0.9252	High Similarity	NPC61506
0.9252	High Similarity	NPC219582
0.9252	High Similarity	NPC236637

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC70136 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	361
0.1-0.2	923
0.2-0.3	1722
0.3-0.4	2630
0.4-0.5	1788
0.5-0.6	1113
0.6-0.7	445
0.7-0.8	117
0.8-0.85	36
0.85-0.9	21
0.9-0.95	3
0.95-1	2

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6928	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD2403	Approved
0.6936	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD6798	Discontinued
0.6954	Remote Similarity	NPD7228	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	5322065
ChEMBL	CHEMBL301624
ZINC

Physicochemical Properties

Molecular Weight:	270.05
ALogP:	-1.8845
MLogP:	2.56
XLogP:	1.996
# Rotatable Bonds:	4
Polar Surface Area:	86.99
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	20

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs