NPASS Natural Product

Natural Product: NPC139519

Natural Product ID:	NPC139519
Common Name:	2,4'-Dihydroxy-3'-Methoxyacetophenone
IUPAC Name:	2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethanone
Synonyms:
Molecular Formula:	C9H10O4
Standard InCHIKey:	QNMANLUEFQNQCX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,10-11H,5H2,1H3
Canonical SMILES:	OCC(=O)c1ccc(c(c1)OC)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
NPO11072	Geigeria schinzii	Species	Asteraceae	Eukaryota	UNPD*
NPO11530	Heterosigma akashiwo	Species	Chattonellaceae	Eukaryota	UNPD*
NPO12026	Papaver radicatum	Species	Papaveraceae	Eukaryota	UNPD*
NPO12577	Pinus glauca	Species	Pinaceae	Eukaryota	UNPD*
NPO12890	Ophryosporus charua	Species	Asteraceae	Eukaryota	UNPD*
NPO12988	Blainvillea latifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO13494	Prosopis kuntzei	Species	Fabaceae	Eukaryota	UNPD*
NPO13604	Dermocybe cardinalis	Species	Cortinariaceae	Eukaryota	UNPD*
NPO13692	Leontice kiangnanensis	Species	Berberidaceae	Eukaryota	UNPD*
NPO13798	Cheilanthes marantae	Species	Pteridaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	<	15.4	%	20189399

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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 NPC139519 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	217
0.1-0.2	1111
0.2-0.3	2775
0.3-0.4	6552
0.4-0.5	6364
0.5-0.6	2461
0.6-0.7	5178
0.7-0.8	5325
0.8-0.85	776
0.85-0.9	113
0.9-0.95	16
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8389	Intermediate Similarity	NPC27532
0.8389	Intermediate Similarity	NPC256346
0.8389	Intermediate Similarity	NPC124714
0.8389	Intermediate Similarity	NPC246328
0.8392	Intermediate Similarity	NPC28326

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 NPC139519 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	251
0.1-0.2	878
0.2-0.3	1697
0.3-0.4	2540
0.4-0.5	1948
0.5-0.6	1126
0.6-0.7	587
0.7-0.8	121
0.8-0.85	11
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
0.6813	Remote Similarity	NPD3686	Approved
0.6813	Remote Similarity	NPD3687	Approved
0.6815	Remote Similarity	NPD290	Approved
0.6818	Remote Similarity	NPD2346	Discontinued
0.6821	Remote Similarity	NPD4340	Discontinued

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	87530
ChEMBL	CHEMBL592620
ZINC

Physicochemical Properties

Molecular Weight:	182.06
ALogP:	-1.438
MLogP:	2.01
XLogP:	-0.146
# Rotatable Bonds:	6
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	13

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