NPASS Natural Product

Natural Product: NPC4706

Natural Product ID:	NPC4706
Common Name:	Tenuazonic Acid
IUPAC Name:	(2S)-4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one
Synonyms:	tenuazonic acid
Molecular Formula:	C10H15NO3
Standard InCHIKey:	CEIZFXOZIQNICU-XNCJUZBTSA-N
Standard InCHI:	InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1
Canonical SMILES:	CC[C@@H]([C@@H]1N=C(C(=C1O)C(=O)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
NPO32908	alternaria sp.	Species	Pleosporaceae	Eukaryota				PMID[18494522]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1864	Cell Line	L5178Y	Mus musculus	Activity	=	57.9	%	18163662

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 NPC4706 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	281
0.2-0.3	16991
0.3-0.4	10853
0.4-0.5	2507
0.5-0.6	209
0.6-0.7	5
0.7-0.8	3
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8219	Intermediate Similarity	NPC469835
0.7945	Intermediate Similarity	NPC469836
0.7407	Intermediate Similarity	NPC469833
0.7407	Intermediate Similarity	NPC469838
0.6875	Remote Similarity	NPC263266
0.6458	Remote Similarity	NPC313234
0.6289	Remote Similarity	NPC175531
0.6235	Remote Similarity	NPC471597
0.6162	Remote Similarity	NPC474563
0.5978	Remote Similarity	NPC34754
0.5962	Remote Similarity	NPC476290
0.5946	Remote Similarity	NPC245650
0.5926	Remote Similarity	NPC471022
0.5922	Remote Similarity	NPC140251
0.5922	Remote Similarity	NPC307903
0.5921	Remote Similarity	NPC6795
0.59	Remote Similarity	NPC469598
0.5888	Remote Similarity	NPC476813
0.5888	Remote Similarity	NPC476814
0.5865	Remote Similarity	NPC24389
0.5849	Remote Similarity	NPC476269
0.5844	Remote Similarity	NPC273614
0.5844	Remote Similarity	NPC29468
0.5816	Remote Similarity	NPC4834
0.5789	Remote Similarity	NPC472264
0.5732	Remote Similarity	NPC45060
0.5732	Remote Similarity	NPC280065
0.5682	Remote Similarity	NPC314854
0.5682	Remote Similarity	NPC313911
0.567	Remote Similarity	NPC116930
0.5667	Remote Similarity	NPC224072
0.5667	Remote Similarity	NPC39966
0.5636	Remote Similarity	NPC476190
0.56	Remote Similarity	NPC40148

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC4706 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	348
0.2-0.3	5407
0.3-0.4	3010
0.4-0.5	318
0.5-0.6	19
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
		NPD

Structure

External Identifiers

PubChem CID	54683011
ChEMBL	CHEMBL511015
ZINC

Physicochemical Properties

Molecular Weight:	197.11
ALogP:	-0.8922
MLogP:	2.12
XLogP:	1.946
# Rotatable Bonds:	8
Polar Surface Area:	69.89
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	14

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