NPASS Natural Product

Natural Product: NPC12278

Natural Product ID:	NPC12278
Common Name:	Hydroxytyrosol
IUPAC Name:	4-(2-hydroxyethyl)benzene-1,2-diol
Synonyms:	3,4-Dihydroxyphenylethanol
Molecular Formula:	C8H10O3
Standard InCHIKey:	JUUBCHWRXWPFFH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
Canonical SMILES:	OCCc1ccc(c(c1)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	Isolation Part	Reference
NPO10900	Cinnamomum subavenium	Species	Lauraceae	Eukaryota	Leaves	PMID[23025417]
NPO10903	Sinopodophyllum hexandrum	Species	Berberidaceae	Eukaryota		UNPD*
NPO10994	Sargentodoxa cuneata	Species	Lardizabalaceae	Eukaryota		TCM_Taiwan*
NPO10994	Sargentodoxa cuneata	Species	Lardizabalaceae	Eukaryota		TM-MC*
NPO11163	Methylobacterium organophilum	Species	Methylobacteriaceae	Bacteria		UNPD*
NPO11417	Gesneria cardinalis	Species	Crambidae	Eukaryota		UNPD*
NPO12321	Semiaquilegiae radix	NA	NA	NA		TCMSP*
NPO1348	Ligustrum japonicus	Species	Oleaceae	Eukaryota		TM-MC*
NPO14715	Trollius chinensis	Species	Ranunculaceae	Eukaryota		TCMSP*
NPO14980	Scrophularia nodosa	Species	Scrophulariaceae	Eukaryota		TCMSP*

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	9
MIC	7
Others	23

Activity Type	# Activity
Cell Line	18
Individual Protein	2
Organism	10
Others	10

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	3.71	ug/ml	18823782
NPT1	Others	Radical scavenging activity		EC50	=	13800	nM	25752525
NPT1189	Cell Line	DG-75	Homo sapiens	IC50	=	58	ug/ml	18823782
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	125	ug/ml	18823782
NPT139	Cell Line	HT-29	Homo sapiens	GI	=	20.7	%	21111517
NPT139	Cell Line	HT-29	Homo sapiens	GI	=	37.5	%	21111517
NPT139	Cell Line	HT-29	Homo sapiens	GI	=	64.2	%	21111517
NPT139	Cell Line	HT-29	Homo sapiens	GI	=	17.3	%	21111517
NPT139	Cell Line	HT-29	Homo sapiens	GI	=	29.3	%	21111517
NPT139	Cell Line	HT-29	Homo sapiens	GI	=	53.2	%	21111517

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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 NPC12278 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	179
0.1-0.2	1063
0.2-0.3	3145
0.3-0.4	9550
0.4-0.5	4162
0.5-0.6	5816
0.6-0.7	4963
0.7-0.8	1716
0.8-0.85	229
0.85-0.9	50
0.9-0.95	14
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8103	Intermediate Similarity	NPC262156
0.8103	Intermediate Similarity	NPC136543
0.8103	Intermediate Similarity	NPC184651
0.8103	Intermediate Similarity	NPC343720
0.8103	Intermediate Similarity	NPC127389

Showing 1 to 5 of 200 entries

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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 NPC12278 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	200
0.1-0.2	899
0.2-0.3	1607
0.3-0.4	2886
0.4-0.5	1939
0.5-0.6	1090
0.6-0.7	416
0.7-0.8	107
0.8-0.85	12
0.85-0.9	5
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD1358	Approved
0.6667	Remote Similarity	NPD6405	Approved
0.6667	Remote Similarity	NPD6407	Approved
0.6667	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD422	Phase 1

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	82755
ChEMBL	CHEMBL1950045
ZINC

Physicochemical Properties

Molecular Weight:	154.06
ALogP:	-1.1137
MLogP:	2.01
XLogP:	0.637
# Rotatable Bonds:	5
Polar Surface Area:	60.69
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	11

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