NPASS Natural Product

Natural Product: NPC119929

Natural Product ID:	NPC119929
Common Name:	6-Methoxysorigenin
IUPAC Name:	8,9-dihydroxy-6-methoxy-3H-benzo[f][2]benzofuran-1-one
Synonyms:	6-Methoxysorigenin
Molecular Formula:	C13H10O5
Standard InCHIKey:	HOHPIALGJUPOAZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H10O5/c1-17-8-3-6-2-7-5-18-13(16)11(7)12(15)10(6)9(14)4-8/h2-4,14-15H,5H2,1H3
Canonical SMILES:	COc1cc(O)c2c(c1)cc1c(c2O)C(=O)OC1
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
NPO23980	Rhamnus nakaharai	Species	Rhamnaceae	Eukaryota				PMID[8691213]

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Others	4

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	88.1	%	Open TG-GATES in vivo data: Organ Weight
NPT2	Others	Unspecified	Activity	=	22.1	%	24697496
NPT2	Others	Unspecified	Activity	=	41.7	%	24697496
NPT2	Others	Unspecified	Activity	=	80	%	12880316

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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 NPC119929 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	267
0.1-0.2	1206
0.2-0.3	2275
0.3-0.4	5031
0.4-0.5	7657
0.5-0.6	3103
0.6-0.7	4057
0.7-0.8	4708
0.8-0.85	2103
0.85-0.9	418
0.9-0.95	64
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8726	High Similarity	NPC472055
0.8733	High Similarity	NPC28632
0.8733	High Similarity	NPC131766
0.8742	High Similarity	NPC17816
0.8742	High Similarity	NPC112981

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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 NPC119929 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	278
0.1-0.2	905
0.2-0.3	1557
0.3-0.4	2465
0.4-0.5	2044
0.5-0.6	1239
0.6-0.7	443
0.7-0.8	185
0.8-0.85	35
0.85-0.9	7
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.711	Intermediate Similarity	NPD3787	Discontinued
0.7112	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1778	Approved
0.7124	Intermediate Similarity	NPD2798	Approved
0.7124	Intermediate Similarity	NPD6917	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	12442904
ChEMBL	CHEMBL455630
ZINC

Physicochemical Properties

Molecular Weight:	246.05
ALogP:	-1.0519
MLogP:	2.34
XLogP:	1.049
# Rotatable Bonds:	4
Polar Surface Area:	75.99
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	18

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