NPASS Natural Product

Natural Product: NPC72977

Natural Product ID:	NPC72977
Common Name:	Octisalate
IUPAC Name:	2-ethylhexyl 2-hydroxybenzoate
Synonyms:	Octisalate; Octyl Salicylate; Uvinul
Molecular Formula:	C15H22O3
Standard InCHIKey:	FMRHJJZUHUTGKE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3
Canonical SMILES:	CCCCC(COC(=O)c1ccccc1O)CC
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
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota				TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva			PMID[24421258]

Showing 1 to 2 of 2 entries

Previous1Next

Biological Activity

Activity Type	# Activity
AC50	2
Potency	6

Activity Type	# Activity
Individual Protein	3
Others	5

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		76958.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16785.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8412.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		94.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		1778.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		3162.3	nM	PubChem BioAssay data set
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency		16136.6	nM	PubChem BioAssay data set
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set

Showing 1 to 8 of 8 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 NPC72977 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	163
0.1-0.2	863
0.2-0.3	2301
0.3-0.4	5372
0.4-0.5	8211
0.5-0.6	3326
0.6-0.7	7241
0.7-0.8	3182
0.8-0.85	185
0.85-0.9	38
0.9-0.95	3
0.95-1	4

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8016	Intermediate Similarity	NPC309765
0.8017	Intermediate Similarity	NPC227255
0.8017	Intermediate Similarity	NPC163154
0.8029	Intermediate Similarity	NPC474385
0.803	Intermediate Similarity	NPC203817

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 NPC72977 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	172
0.1-0.2	798
0.2-0.3	1391
0.3-0.4	2375
0.4-0.5	2252
0.5-0.6	1429
0.6-0.7	599
0.7-0.8	127
0.8-0.85	9
0.85-0.9	8
0.9-0.95	0
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.686	Remote Similarity	NPD2066	Phase 3
0.6866	Remote Similarity	NPD1281	Approved
0.6875	Remote Similarity	NPD9275	Approved
0.6875	Remote Similarity	NPD9276	Approved
0.6875	Remote Similarity	NPD5277	Phase 2

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	8364
ChEMBL	CHEMBL1329203
ZINC

Physicochemical Properties

Molecular Weight:	250.16
ALogP:	-1.3517
MLogP:	2.78
XLogP:	5.939
# Rotatable Bonds:	11
Polar Surface Area:	46.53
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	18

Download Data

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