NPASS Natural Product

Natural Product: NPC231013

Natural Product ID:	NPC231013
Common Name:	2,3-Dimethoxyxanthen-9-One
IUPAC Name:	2,3-dimethoxyxanthen-9-one
Synonyms:
Molecular Formula:	C15H12O4
Standard InCHIKey:	FWCWUPRCWDSQEN-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H12O4/c1-17-13-7-10-12(8-14(13)18-2)19-11-6-4-3-5-9(11)15(10)16/h3-8H,1-2H3
Canonical SMILES:	COc1cc2c(cc1OC)oc1c(c2=O)cccc1
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
NPO27260	Polygala tenuifolia	Species	Polygalaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
MIC	6
Potency	29

Activity Type	# Activity
Cell Line	1
Individual Protein	21
Organism	7
Others	5
Protein-Protein Interaction	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT1121	Organism	Moraxella catarrhalis	Moraxella catarrhalis	MIC	=	125	ug/ml	22014830
NPT1140	Organism	Escherichia coli ATCC 8739	Escherichia coli ATCC 8739	MIC	=	125	ug/ml	22014830
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT156	Individual Protein	Sphingomyelin phosphodiesterase	Homo sapiens	Potency		25118.9	nM	PubChem BioAssay data set
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	62.5	ug/ml	22014830
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency		15848.9	nM	PubChem BioAssay data set
NPT1853	Individual Protein	Putative uncharacterized protein	Trypanosoma brucei brucei (strain 927/4 GUTat10.1)	Potency		50118.7	nM	PubChem BioAssay data set
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set

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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 NPC231013 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	369
0.1-0.2	1395
0.2-0.3	3318
0.3-0.4	7504
0.4-0.5	4941
0.5-0.6	2520
0.6-0.7	3948
0.7-0.8	4225
0.8-0.85	1624
0.85-0.9	749
0.9-0.95	276
0.95-1	20

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Similarity Score	Similarity Level	Natural Product ID
0.9067	High Similarity	NPC57674
0.9067	High Similarity	NPC241774
0.9067	High Similarity	NPC138360
0.9067	High Similarity	NPC280339
0.9067	High Similarity	NPC113906

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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 NPC231013 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	376
0.1-0.2	957
0.2-0.3	1653
0.3-0.4	2704
0.4-0.5	1790
0.5-0.6	1024
0.6-0.7	484
0.7-0.8	124
0.8-0.85	38
0.85-0.9	8
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6908	Remote Similarity	NPD2797	Approved
0.6914	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7228	Approved
0.6914	Remote Similarity	NPD2354	Approved
0.6923	Remote Similarity	NPD3142	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	253955
ChEMBL	CHEMBL1434162
ZINC

Physicochemical Properties

Molecular Weight:	256.07
ALogP:	-0.5215
MLogP:	2.67
XLogP:	2.826
# Rotatable Bonds:	4
Polar Surface Area:	44.76
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	19

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