NPASS Natural Product

Natural Product: NPC470442

Natural Product ID:	NPC470442
Common Name:	(3Z)-3-(1-Aminoethylidene)-6-Methylpyran-2,4-Dione
IUPAC Name:	(3Z)-3-(1-aminoethylidene)-6-methylpyran-2,4-dione
Synonyms:
Molecular Formula:	C8H9NO3
Standard InCHIKey:	ONMOQSQBAAMLAG-ALCCZGGFSA-N
Standard InCHI:	InChI=1S/C8H9NO3/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3H,9H2,1-2H3/b7-5-
Canonical SMILES:	CC1=CC(=O)/C(=C(/N)C)/C(=O)O1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO24024	Fusarium incarnatum	Species	Nectriaceae	Eukaryota				PMID[22439674]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
GI50	2
Others	1

Activity Type	# Activity
Cell Line	3

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	=	9000	nM	18591277
NPT165	Cell Line	HeLa	Homo sapiens	CC50	=	103600	nM	11312930
NPT737	Cell Line	HUVEC	Homo sapiens	GI50	=	68200	nM	15217292

Showing 1 to 3 of 3 entries

Previous1Next

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 NPC470442 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	39
0.1-0.2	1447
0.2-0.3	14260
0.3-0.4	11819
0.4-0.5	2881
0.5-0.6	413
0.6-0.7	29
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC159650
0.56	Remote Similarity	NPC22897
0.5625	Remote Similarity	NPC470256
0.5625	Remote Similarity	NPC79220
0.5625	Remote Similarity	NPC280374

Showing 1 to 5 of 88 entries

Previous1 2 3 4 5…18Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC470442 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	59
0.1-0.2	1373
0.2-0.3	5612
0.3-0.4	1909
0.4-0.5	193
0.5-0.6	14
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5696	Remote Similarity	NPD3709	Clinical (unspecified phase)
0.5867	Remote Similarity	NPD9418	Clinical (unspecified phase)
0.6029	Remote Similarity	NPD6927	Phase 3

Showing 1 to 3 of 3 entries

Previous1Next

Structure

External Identifiers

PubChem CID	5710126
ChEMBL	CHEMBL2036495
ZINC

Physicochemical Properties

Molecular Weight:	167.06
ALogP:	-0.4861
MLogP:	1.9
XLogP:	0.775
# Rotatable Bonds:	3
Polar Surface Area:	69.39
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	12

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs