NPASS Natural Product

Natural Product: NPC145077

Natural Product ID:	NPC145077
Common Name:	Penangin
IUPAC Name:	(E)-N-methyl-3-methylsulfanylprop-2-enamide
Synonyms:	Penangin
Molecular Formula:	C5H9NOS
Standard InCHIKey:	VRYCXSSOSLPIDH-ONEGZZNKSA-N
Standard InCHI:	InChI=1S/C5H9NOS/c1-6-5(7)3-4-8-2/h3-4H,1-2H3,(H,6,7)/b4-3+
Canonical SMILES:	CS/C=C/C(=NC)O
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
NPO33498	glycosmis sp.	Species	Rutaceae	Eukaryota				PMID[9036182]

Biological Activity

Activity Type	# Activity
EC50	1
ED50	1
Others	2

Activity Type	# Activity
Organism	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1780	Organism	Davidiella tassiana	Davidiella tassiana	ED50	>	200	ug/ml	11858752
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	LC50	>	10	umol/kg	11858752
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	EC50	=	0.84	umol/kg	17665951
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	LC50	=	2.84	umol/dm'2	PubChem BioAssay data set

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 NPC145077 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	81
0.1-0.2	25036
0.2-0.3	4915
0.3-0.4	678
0.4-0.5	123
0.5-0.6	50
0.6-0.7	5
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8605	High Similarity	NPC282097
0.6491	Remote Similarity	NPC324077
0.641	Remote Similarity	NPC32955
0.6222	Remote Similarity	NPC205586
0.6042	Remote Similarity	NPC470439
0.6042	Remote Similarity	NPC86121
0.5962	Remote Similarity	NPC267692
0.5962	Remote Similarity	NPC307435
0.5849	Remote Similarity	NPC243539
0.5849	Remote Similarity	NPC54542
0.5849	Remote Similarity	NPC304223
0.5849	Remote Similarity	NPC267340
0.5849	Remote Similarity	NPC145032
0.5818	Remote Similarity	NPC314800
0.5741	Remote Similarity	NPC195986
0.5636	Remote Similarity	NPC303672
0.5636	Remote Similarity	NPC119655

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC145077 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	47
0.1-0.2	6595
0.2-0.3	2110
0.3-0.4	350
0.4-0.5	47
0.5-0.6	10
0.6-0.7	2
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
0.6087	Remote Similarity	NPD58	Approved
0.6087	Remote Similarity	NPD8806	Approved
0.5714	Remote Similarity	NPD8869	Approved

Structure

External Identifiers

PubChem CID	10419217
ChEMBL	CHEMBL505585
ZINC

Physicochemical Properties

Molecular Weight:	131.04
ALogP:	0.2174
MLogP:	1.68
XLogP:	1.415
# Rotatable Bonds:	5
Polar Surface Area:	57.89
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	8

Download Data

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