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

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32908	alternaria sp.	Species	Pleosporaceae	Eukaryota				PMID[18494522]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

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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

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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 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

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC40148
0.5636	Remote Similarity	NPC476190
0.5667	Remote Similarity	NPC224072
0.5667	Remote Similarity	NPC39966
0.567	Remote Similarity	NPC116930

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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 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

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

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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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