NPASS Natural Product

Natural Product: NPC32163

Natural Product ID:	NPC32163
Common Name:	Apocynin
IUPAC Name:	1-(4-hydroxy-3-methoxyphenyl)ethanone
Synonyms:	Acetovanillone; Apocynin
Molecular Formula:	C9H10O3
Standard InCHIKey:	DFYRUELUNQRZTB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
Canonical SMILES:	COc1cc(ccc1O)C(=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10092	Hesperocyparis bakeri	Species	Cupressaceae	Eukaryota	UNPD*
NPO10135	Tripteris microcarpa	Species	Asteraceae	Eukaryota	UNPD*
NPO1017	Dendrobium gibsonii	Species	Orchidaceae	Eukaryota	UNPD*
NPO10513	Lupinus pilosus	Species	Fabaceae	Eukaryota	UNPD*
NPO10994	Sargentodoxa cuneata	Species	Lardizabalaceae	Eukaryota	TM-MC*
NPO11066	Fabiana imbricata	Species	Solanaceae	Eukaryota	UNPD*
NPO11411	Gossypium herbaceum	Species	Malvaceae	Eukaryota	TCMID*
NPO11411	Gossypium herbaceum	Species	Malvaceae	Eukaryota	HerDing*
NPO11597	Stellaria dichotoma	Species	Caryophyllaceae	Eukaryota	PMID[15387643]
NPO11786	Cylindropuntia leptocaulis	Species	Cactaceae	Eukaryota	UNPD*

Showing 1 to 10 of 152 entries

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Biological Activity

Activity Type	# Activity
IC50	3
Others	9
Potency	5

Activity Type	# Activity
Cell Line	3
Individual Protein	2
Organism	2
Others	10

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		25929	nM	PubChem BioAssay data set
NPT1017	Organism	Cricetinae gen. sp.	Cricetinae gen. sp.	Inhibition	=	59	%	12639551
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	-19.8	%	11374953
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	1090000	nM	19523836
NPT2	Others	Unspecified		IC50	=	61000000	nM	19523836
NPT2	Others	Unspecified		Inhibition	=	16.8	%	20189399
NPT2	Others	Unspecified		Inhibition	=	17.5	%	20189399
NPT2	Others	Unspecified		Inhibition	=	18.9	%	20189399
NPT2	Others	Unspecified		Inhibition	=	20.2	%	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 NPC32163 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	206
0.1-0.2	1266
0.2-0.3	2866
0.3-0.4	7487
0.4-0.5	5298
0.5-0.6	2581
0.6-0.7	6029
0.7-0.8	4579
0.8-0.85	443
0.85-0.9	101
0.9-0.95	29
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.838	Intermediate Similarity	NPC15329
0.838	Intermediate Similarity	NPC254702
0.838	Intermediate Similarity	NPC80710
0.838	Intermediate Similarity	NPC203747
0.838	Intermediate Similarity	NPC194653

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 NPC32163 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	248
0.1-0.2	986
0.2-0.3	1507
0.3-0.4	2560
0.4-0.5	1921
0.5-0.6	1217
0.6-0.7	577
0.7-0.8	135
0.8-0.85	7
0.85-0.9	2
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6842	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD9377	Approved
0.6842	Remote Similarity	NPD9379	Approved
0.6846	Remote Similarity	NPD9267	Approved
0.6846	Remote Similarity	NPD9264	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	2214
ChEMBL	CHEMBL346919
ZINC

Physicochemical Properties

Molecular Weight:	166.06
ALogP:	-0.766
MLogP:	2.12
XLogP:	0.891
# Rotatable Bonds:	5
Polar Surface Area:	46.53
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	12

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