NPASS Natural Product

Natural Product: NPC470439

Natural Product ID:	NPC470439
Common Name:	N-2-Methylpropyl-2-Methylbutenamide
IUPAC Name:	(E)-2-methyl-N-(2-methylpropyl)but-2-enamide
Synonyms:
Molecular Formula:	C9H17NO
Standard InCHIKey:	RPFDZLFZNNCJEC-VMPITWQZSA-N
Standard InCHI:	InChI=1S/C9H17NO/c1-5-8(4)9(11)10-6-7(2)3/h5,7H,6H2,1-4H3,(H,10,11)/b8-5+
Canonical SMILES:	C/C=C(/C(=NCC(C)C)O)C
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
NPO24024	Fusarium incarnatum	Species	Nectriaceae	Eukaryota				PMID[22439674]

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Biological Activity

Activity Type	# Activity
GI50	2
Others	1

Activity Type	# Activity
Cell Line	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	>	300000	nM	1965654
NPT165	Cell Line	HeLa	Homo sapiens	CC50	>	300000	nM	10869199
NPT737	Cell Line	HUVEC	Homo sapiens	GI50	>	300000	nM	18591277

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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 NPC470439 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	20
0.1-0.2	12221
0.2-0.3	14741
0.3-0.4	3376
0.4-0.5	411
0.5-0.6	68
0.6-0.7	42
0.7-0.8	10
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5645	Remote Similarity	NPC324077
0.566	Remote Similarity	NPC282097
0.569	Remote Similarity	NPC242930
0.5781	Remote Similarity	NPC187315
0.5806	Remote Similarity	NPC77891

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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 NPC470439 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	44
0.1-0.2	3327
0.2-0.3	4895
0.3-0.4	772
0.4-0.5	107
0.5-0.6	16
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
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
0.5667	Remote Similarity	NPD9368	Phase 2
0.5769	Remote Similarity	NPD860	Phase 2

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Structure

External Identifiers

PubChem CID	57408889
ChEMBL	CHEMBL2036491
ZINC

Physicochemical Properties

Molecular Weight:	155.13
ALogP:	1.6324
MLogP:	2.23
XLogP:	2.203
# Rotatable Bonds:	8
Polar Surface Area:	32.59
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	11

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