NPASS Natural Product

Natural Product: NPC12649

Natural Product ID:	NPC12649
Common Name:	5-Methoxycanthinone
IUPAC Name:
Synonyms:	5-Methoxycanthinone
Molecular Formula:	C15H10N2O2
Standard InCHIKey:	TXEFUSAHPIYZHD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3
Canonical SMILES:	COc1cc2nccc3c2n(c1=O)c1ccccc31
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10818	Carpobrotus edulis	Species	Aizoaceae	Eukaryota	UNPD*
NPO11072	Geigeria schinzii	Species	Asteraceae	Eukaryota	UNPD*
NPO11084	Asplenium normale	Species	Aspleniaceae	Eukaryota	UNPD*
NPO11432	Centrolobium tomentosum	Species	Fabaceae	Eukaryota	UNPD*
NPO11530	Heterosigma akashiwo	Species	Chattonellaceae	Eukaryota	UNPD*
NPO11637	Psilostrophe cooperi	Species	Asteraceae	Eukaryota	UNPD*
NPO11873	Oecophylla smaragdina	Species	Formicidae	Eukaryota	UNPD*
NPO12026	Papaver radicatum	Species	Papaveraceae	Eukaryota	UNPD*
NPO12089	Trifolium alexandrinum	Species	Fabaceae	Eukaryota	UNPD*
NPO12577	Pinus glauca	Species	Pinaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
ED50	6
IC50	2
Ki	1
MIC	5
Others	36

Activity Type	# Activity
Cell Line	8
Individual Protein	7
Organism	27
Others	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1161	Cell Line	CHO	Cricetulus griseus	Activity	=	0.3	%	6195312
NPT1161	Cell Line	CHO	Cricetulus griseus	Activity	=	0	%	6195312
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	IZ	=	0	mm	6195312
NPT1210	Individual Protein	T-cell protein-tyrosine phosphatase	Homo sapiens	Inhibition	=	48.4	%	25819098
NPT1211	Individual Protein	Dual specificity protein phosphatase 3	Homo sapiens	Inhibition	=	27.5	%	25819098
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	17	ug/ml	11141127
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	8	mm	6195312
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	0	mm	6195312
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	IZ	=	0	mm	6195312
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	20300	nM	25819098

Showing 1 to 10 of 46 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 NPC12649 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	335
0.1-0.2	3169
0.2-0.3	11074
0.3-0.4	11824
0.4-0.5	1827
0.5-0.6	1412
0.6-0.7	1002
0.7-0.8	223
0.8-0.85	10
0.85-0.9	11
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7048	Intermediate Similarity	NPC256893
0.7049	Intermediate Similarity	NPC194411
0.705	Intermediate Similarity	NPC472065
0.7052	Intermediate Similarity	NPC86288
0.7053	Intermediate Similarity	NPC478077

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 NPC12649 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	215
0.1-0.2	669
0.2-0.3	1025
0.3-0.4	1759
0.4-0.5	2376
0.5-0.6	1903
0.6-0.7	1087
0.7-0.8	126
0.8-0.85	1
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
0.6857	Remote Similarity	NPD5884	Clinical (unspecified phase)
0.6859	Remote Similarity	NPD5892	Approved
0.6859	Remote Similarity	NPD6178	Phase 3
0.6862	Remote Similarity	NPD6203	Clinical (unspecified phase)
0.6862	Remote Similarity	NPD8123	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	259218
ChEMBL	CHEMBL508649
ZINC

Physicochemical Properties

Molecular Weight:	250.07
ALogP:	-0.6656
MLogP:	2.67
XLogP:	3.049
# Rotatable Bonds:	2
Polar Surface Area:	44.12
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	19

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