NPASS Natural Product

Natural Product: NPC90522

Natural Product ID:	NPC90522
Common Name:	2-Hydroxybenzoic Acid Hexyl Ester
IUPAC Name:	hexyl 2-hydroxybenzoate
Synonyms:	Hexyl 2-Hydroxybenzoate
Molecular Formula:	C13H18O3
Standard InCHIKey:	DUKPKQFHJQGTGU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H18O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9,14H,2-4,7,10H2,1H3
Canonical SMILES:	CCCCCCOC(=O)c1ccccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO13989	Uncaria macrophylla	Species	Rubiaceae	Eukaryota				TCMID*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva			PMID[24421258]

Showing 1 to 2 of 2 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT603	Individual Protein	Olfactory receptor 5K1	Homo sapiens	Inhibition	>=	40	%	Patent: WO2013171535 A3

Showing 1 to 1 of 1 entries

Previous1Next

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 NPC90522 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	160
0.1-0.2	845
0.2-0.3	2433
0.3-0.4	5701
0.4-0.5	7912
0.5-0.6	3289
0.6-0.7	6992
0.7-0.8	3291
0.8-0.85	204
0.85-0.9	54
0.9-0.95	3
0.95-1	5

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.807	Intermediate Similarity	NPC474365
0.807	Intermediate Similarity	NPC13426
0.807	Intermediate Similarity	NPC301943
0.8077	Intermediate Similarity	NPC473777
0.808	Intermediate Similarity	NPC283514

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC90522 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	169
0.1-0.2	795
0.2-0.3	1403
0.3-0.4	2397
0.4-0.5	2227
0.5-0.6	1429
0.6-0.7	588
0.7-0.8	132
0.8-0.85	11
0.85-0.9	7
0.9-0.95	2
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6857	Remote Similarity	NPD3140	Approved
0.6863	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD2934	Approved
0.6864	Remote Similarity	NPD2933	Approved
0.687	Remote Similarity	NPD1548	Phase 1

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	22629
ChEMBL	CHEMBL495972
ZINC

Physicochemical Properties

Molecular Weight:	222.13
ALogP:	-1.6405
MLogP:	2.56
XLogP:	5.073
# Rotatable Bonds:	9
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	16

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs