NPASS Natural Product

Natural Product: NPC139548

Natural Product ID:	NPC139548
Common Name:	Isoscopoletin
IUPAC Name:	6-hydroxy-7-methoxychromen-2-one
Synonyms:	Isoscopoletin; Isoscopoletine
Molecular Formula:	C10H8O4
Standard InCHIKey:	SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3
Canonical SMILES:	COc1cc2oc(=O)ccc2cc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10369	Kansui radix	NA	NA	NA	TCMSP*
NPO10396	Pteris australis	Species	Pteridaceae	Eukaryota	UNPD*
NPO10467	Resupinatus leightonii	Species	Tricholomataceae	Eukaryota	UNPD*
NPO10969	Epimedium sagittatum	Species	Berberidaceae	Eukaryota	UNPD*
NPO11117	Xerula melanotricha	Species	Physalacriaceae	Eukaryota	UNPD*
NPO11241	Arisarum vulgare	Species	Araceae	Eukaryota	UNPD*
NPO11357	Nephelium lappaceum	Species	Sapindaceae	Eukaryota	UNPD*
NPO11413	Incarvillea emodi	Species	Bignoniaceae	Eukaryota	UNPD*
NPO11478	Aniba duckei	Species	Lauraceae	Eukaryota	UNPD*
NPO11616	Vibrio parahaemolyticus	Species	Vibrionaceae	Bacteria	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	9
Ki	6
Others	8
Potency	1

Activity Type	# Activity
Cell Line	1
Individual Protein	15
Others	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1551	Individual Protein	Sorbitol dehydrogenase	Homo sapiens	IC50	>	250000	nM	20805028
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency		23778.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	42	%	15387675
NPT2	Others	Unspecified		Activity	=	2	%	15387675
NPT2	Others	Unspecified		Activity	=	26	%	15387675
NPT2	Others	Unspecified		Activity	=	14	%	15387675
NPT2	Others	Unspecified		IC50	=	101000	nM	20805028
NPT2	Others	Unspecified		Ratio IC50	>	2.48		20805028
NPT2	Others	Unspecified		Ratio IC50	=	0.56		20805028
NPT2	Others	Unspecified		IC50	=	32200000	nM	23517722

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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 NPC139548 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	253
0.1-0.2	1261
0.2-0.3	3592
0.3-0.4	7756
0.4-0.5	4756
0.5-0.6	2616
0.6-0.7	4224
0.7-0.8	5289
0.8-0.85	933
0.85-0.9	141
0.9-0.95	55
0.95-1	13

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Similarity Score	Similarity Level	Natural Product ID
0.8507	High Similarity	NPC244495
0.8507	High Similarity	NPC93219
0.8511	High Similarity	NPC25966
0.8511	High Similarity	NPC151946
0.8511	High Similarity	NPC127218

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 NPC139548 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	262
0.1-0.2	887
0.2-0.3	2000
0.3-0.4	2731
0.4-0.5	1639
0.5-0.6	987
0.6-0.7	509
0.7-0.8	134
0.8-0.85	10
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6807	Remote Similarity	NPD6971	Discontinued
0.6809	Remote Similarity	NPD7157	Approved
0.681	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7033	Discontinued
0.6824	Remote Similarity	NPD6917	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	69894
ChEMBL	CHEMBL390320
ZINC

Physicochemical Properties

Molecular Weight:	192.04
ALogP:	-0.2421
MLogP:	2.12
XLogP:	1.088
# Rotatable Bonds:	3
Polar Surface Area:	55.76
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	14

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