NPASS Natural Product

Natural Product: NPC233780

Natural Product ID:	NPC233780
Common Name:	6,7-Dimethoxy-3H-2-Benzofuran-1-One
IUPAC Name:	6,7-dimethoxy-3H-2-benzofuran-1-one
Synonyms:
Molecular Formula:	C10H10O4
Standard InCHIKey:	ORFFGRQMMWVHIB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3
Canonical SMILES:	COc1c(OC)ccc2c1C(=O)OC2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10176	Chrozophora prostrata	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO18366	Papaver commutatum	Species	Papaveraceae	Eukaryota	TCMID*
NPO2466	Aloe microstigma	Species	Asphodelaceae	Eukaryota	UNPD*
NPO31048	Papaver sommiferum	Species	Papaveraceae	Eukaryota	TCM_Taiwan*
NPO7312	Aplidium multiplicatum	Species	Polyclinidae	Eukaryota	UNPD*
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	TCMID*
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	UNPD*

Showing 1 to 7 of 7 entries

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Biological Activity

Activity Type	# Activity
Potency	11

Activity Type	# Activity
Individual Protein	6
Organism	2
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6513.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11220.2	nM	PubChem BioAssay data set
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	70.8	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		28183.8	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		23.3	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		13115.4	nM	PubChem BioAssay data set
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency		70794.6	nM	PubChem BioAssay data set

Showing 1 to 10 of 11 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 NPC233780 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	259
0.1-0.2	1187
0.2-0.3	2652
0.3-0.4	5853
0.4-0.5	7144
0.5-0.6	2625
0.6-0.7	4781
0.7-0.8	5964
0.8-0.85	384
0.85-0.9	34
0.9-0.95	5
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8158	Intermediate Similarity	NPC68882
0.8158	Intermediate Similarity	NPC180388
0.8163	Intermediate Similarity	NPC471639
0.8163	Intermediate Similarity	NPC15743
0.8163	Intermediate Similarity	NPC143092

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 NPC233780 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	272
0.1-0.2	891
0.2-0.3	1698
0.3-0.4	2590
0.4-0.5	1864
0.5-0.6	1171
0.6-0.7	512
0.7-0.8	153
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6912	Remote Similarity	NPD9264	Approved
0.6912	Remote Similarity	NPD9263	Approved
0.6912	Remote Similarity	NPD9267	Approved
0.6913	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD1008	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	68437
ChEMBL	CHEMBL1333869
ZINC

Physicochemical Properties

Molecular Weight:	194.06
ALogP:	-0.1831
MLogP:	2.12
XLogP:	1.499
# Rotatable Bonds:	4
Polar Surface Area:	44.76
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	14

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