NPASS Natural Product

Natural Product: NPC280760

Natural Product ID:	NPC280760
Common Name:	O-Acetyl-Thymol
IUPAC Name:	(5-methyl-2-propan-2-ylphenyl) acetate
Synonyms:
Molecular Formula:	C12H16O2
Standard InCHIKey:	WFMIUXMJJBBOGJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
Canonical SMILES:	CC(=O)Oc1cc(C)ccc1C(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11654	Eusynstyela misakiensis	Species	Styelidae	Eukaryota	UNPD*
NPO12504	Penstemon acuminatus	Species	Plantaginaceae	Eukaryota	UNPD*
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	TM-MC*
NPO13652	Laurilia sulcata	Species	Corticiaceae	Eukaryota	UNPD*
NPO14275	Carissa opaca	Species	Apocynaceae	Eukaryota	UNPD*
NPO14854	Stereocaulon ramulosum	Species	Stereocaulaceae	Eukaryota	UNPD*
NPO15152	Fagara leprieurii	NA	NA	NA	UNPD*
NPO15243	Pimenta dioica	Species	Myrtaceae	Eukaryota	UNPD*
NPO15436	Brucea mollis	Species	Simaroubaceae	Eukaryota	UNPD*
NPO15532	Polygala crotalarioides	Species	Polygalaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
EC50	2
Others	1

Activity Type	# Activity
Cell Line	1
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1021	Organism	Leishmania infantum	Leishmania infantum	EC50	=	9.07	ug/ml	25281268
NPT1021	Organism	Leishmania infantum	Leishmania infantum	EC50	=	10.95	ug/ml	25281268
NPT113	Cell Line	RAW264.7	Mus musculus	Survival	>	100	%	25281268

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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 NPC280760 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	202
0.1-0.2	1277
0.2-0.3	2580
0.3-0.4	8230
0.4-0.5	5172
0.5-0.6	5017
0.6-0.7	7065
0.7-0.8	1268
0.8-0.85	62
0.85-0.9	14
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7686	Intermediate Similarity	NPC190514
0.7686	Intermediate Similarity	NPC63010
0.7686	Intermediate Similarity	NPC139047
0.7698	Intermediate Similarity	NPC471826
0.7698	Intermediate Similarity	NPC234109

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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 NPC280760 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	233
0.1-0.2	1075
0.2-0.3	1190
0.3-0.4	2618
0.4-0.5	1989
0.5-0.6	1237
0.6-0.7	639
0.7-0.8	164
0.8-0.85	13
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6929	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD593	Approved
0.6935	Remote Similarity	NPD595	Approved
0.694	Remote Similarity	NPD3374	Clinical (unspecified phase)
0.694	Remote Similarity	NPD1336	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	68252
ChEMBL	CHEMBL3343661
ZINC

Physicochemical Properties

Molecular Weight:	192.12
ALogP:	1.1337
MLogP:	2.56
XLogP:	4.296
# Rotatable Bonds:	7
Polar Surface Area:	26.3
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	14

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