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

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

Biological Activity

Activity Type	# Activity
GI50	2
Others	1

Activity Type	# Activity
Cell Line	3

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
NPT737	Cell Line	HUVEC	Homo sapiens	GI50	>	300000	nM	18591277
NPT165	Cell Line	HeLa	Homo sapiens	CC50	>	300000	nM	10869199

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

Similarity Score	Similarity Level	Natural Product ID
0.7551	Intermediate Similarity	NPC307435
0.7551	Intermediate Similarity	NPC267692
0.74	Intermediate Similarity	NPC267340
0.74	Intermediate Similarity	NPC145032
0.74	Intermediate Similarity	NPC54542
0.74	Intermediate Similarity	NPC243539
0.74	Intermediate Similarity	NPC304223
0.7255	Intermediate Similarity	NPC195986
0.7115	Intermediate Similarity	NPC119655
0.7115	Intermediate Similarity	NPC303672
0.6981	Remote Similarity	NPC167759
0.6981	Remote Similarity	NPC13011
0.6981	Remote Similarity	NPC56028
0.6981	Remote Similarity	NPC124382
0.6981	Remote Similarity	NPC305288
0.6981	Remote Similarity	NPC163912
0.6981	Remote Similarity	NPC123669
0.6852	Remote Similarity	NPC471992
0.6852	Remote Similarity	NPC471991
0.6852	Remote Similarity	NPC273023
0.6852	Remote Similarity	NPC297020
0.6842	Remote Similarity	NPC130807
0.6727	Remote Similarity	NPC477049
0.6727	Remote Similarity	NPC261158
0.6727	Remote Similarity	NPC24216
0.6727	Remote Similarity	NPC306420
0.6727	Remote Similarity	NPC104138
0.6724	Remote Similarity	NPC29468
0.6667	Remote Similarity	NPC44193
0.6667	Remote Similarity	NPC246519
0.6667	Remote Similarity	NPC184014
0.6667	Remote Similarity	NPC132669
0.6667	Remote Similarity	NPC14234
0.6667	Remote Similarity	NPC269800
0.6607	Remote Similarity	NPC245650
0.6327	Remote Similarity	NPC86121
0.6271	Remote Similarity	NPC6795
0.6271	Remote Similarity	NPC309877
0.6207	Remote Similarity	NPC210999
0.6167	Remote Similarity	NPC273614
0.6154	Remote Similarity	NPC91044
0.6129	Remote Similarity	NPC477525
0.6102	Remote Similarity	NPC312826
0.6102	Remote Similarity	NPC150505
0.6102	Remote Similarity	NPC74617
0.6094	Remote Similarity	NPC249713
0.6066	Remote Similarity	NPC471023
0.6042	Remote Similarity	NPC145077
0.6032	Remote Similarity	NPC315141
0.6032	Remote Similarity	NPC129995
0.6	Remote Similarity	NPC280065
0.6	Remote Similarity	NPC45060
0.5968	Remote Similarity	NPC235311
0.5968	Remote Similarity	NPC253468
0.5862	Remote Similarity	NPC4881
0.5814	Remote Similarity	NPC242117
0.5806	Remote Similarity	NPC77891
0.5781	Remote Similarity	NPC187315
0.569	Remote Similarity	NPC242930
0.566	Remote Similarity	NPC282097
0.5645	Remote Similarity	NPC324077

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

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5769	Remote Similarity	NPD860	Phase 2
0.5667	Remote Similarity	NPD9368	Phase 2

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

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
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