NPASS Natural Product

Natural Product: NPC184219

Natural Product ID:	NPC184219
Common Name:	Ethyl 4-Hydroxy-3-(3-Methylbut-2-Enyl)Benzoate
IUPAC Name:	ethyl 4-hydroxy-3-(3-methylbut-2-enyl)benzoate
Synonyms:
Molecular Formula:	C14H18O3
Standard InCHIKey:	QOIOQZMIXLSVAI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H18O3/c1-4-17-14(16)12-7-8-13(15)11(9-12)6-5-10(2)3/h5,7-9,15H,4,6H2,1-3H3
Canonical SMILES:	CCOC(=O)c1ccc(c(c1)CC=C(C)C)O
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
NPO32527	piper guanacastensis	Species	Piperaceae	Eukaryota				PMID[9090871]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3544	Organism	Ochlerotatus atropalpus	Ochlerotatus atropalpus	LC50	=	25.7	ug/ml	22951040

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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 NPC184219 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	175
0.1-0.2	933
0.2-0.3	2057
0.3-0.4	4579
0.4-0.5	8427
0.5-0.6	3196
0.6-0.7	6294
0.7-0.8	4643
0.8-0.85	530
0.85-0.9	40
0.9-0.95	13
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.822	Intermediate Similarity	NPC6984
0.8222	Intermediate Similarity	NPC151113
0.8222	Intermediate Similarity	NPC131039
0.8222	Intermediate Similarity	NPC163029
0.8222	Intermediate Similarity	NPC156092

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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 NPC184219 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	180
0.1-0.2	847
0.2-0.3	1386
0.3-0.4	2244
0.4-0.5	2296
0.5-0.6	1378
0.6-0.7	637
0.7-0.8	181
0.8-0.85	10
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.698	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.698	Remote Similarity	NPD6666	Approved
0.6984	Remote Similarity	NPD9697	Approved
0.6985	Remote Similarity	NPD1610	Phase 2
0.6986	Remote Similarity	NPD2355	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	14485964
ChEMBL	CHEMBL506347
ZINC

Physicochemical Properties

Molecular Weight:	234.13
ALogP:	1.6787
MLogP:	2.67
XLogP:	3.284
# Rotatable Bonds:	9
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	17

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