NPASS Natural Product

Natural Product: NPC283514

Natural Product ID:	NPC283514
Common Name:	6-[2'-(4''-Hydroxyphenyl)Ethyl]Salicylic Acid
IUPAC Name:	2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid
Synonyms:
Molecular Formula:	C15H14O4
Standard InCHIKey:	GFSQDOUEUWXRSL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)
Canonical SMILES:	Oc1ccc(cc1)CCc1cccc(c1C(=O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13319	Isodon lungshengensis	Species	Lamiaceae	Eukaryota	HerDing*
NPO13319	Isodon lungshengensis	Species	Lamiaceae	Eukaryota	TCMID*
NPO7565	Allium azureum ledeb	Species	Amaryllidaceae	Eukaryota	TCMSP*
NPO9360	Hydrangea macrophylla	Species	Hydrangeaceae	Eukaryota	TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
MIC	2

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50	ug/ml	17601740
NPT878	Organism	Streptococcus mutans	Streptococcus mutans	MIC	=	100	ug/ml	17959274

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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 NPC283514 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	222
0.1-0.2	1194
0.2-0.3	2302
0.3-0.4	5813
0.4-0.5	7617
0.5-0.6	3238
0.6-0.7	6616
0.7-0.8	3460
0.8-0.85	348
0.85-0.9	60
0.9-0.95	17
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8258	Intermediate Similarity	NPC314048
0.8258	Intermediate Similarity	NPC43627
0.8261	Intermediate Similarity	NPC257025
0.8268	Intermediate Similarity	NPC152525
0.8268	Intermediate Similarity	NPC310540

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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 NPC283514 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	238
0.1-0.2	975
0.2-0.3	1213
0.3-0.4	2417
0.4-0.5	2349
0.5-0.6	1281
0.6-0.7	527
0.7-0.8	139
0.8-0.85	12
0.85-0.9	10
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6829	Remote Similarity	NPD2066	Phase 3
0.6833	Remote Similarity	NPD845	Approved
0.6838	Remote Similarity	NPD1611	Approved
0.6842	Remote Similarity	NPD2370	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD643	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	161413
ChEMBL	CHEMBL240495
ZINC

Physicochemical Properties

Molecular Weight:	258.09
ALogP:	-1.0356
MLogP:	2.67
XLogP:	4.614
# Rotatable Bonds:	7
Polar Surface Area:	77.76
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	19

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