NPASS Natural Product

Natural Product: NPC1065

Natural Product ID:	NPC1065
Common Name:	Methyl 2-(4-Methoxyphenyl)Acetate
IUPAC Name:	methyl 2-(4-methoxyphenyl)acetate
Synonyms:	Methyl 2-(4-Methoxyphenyl)Acetate
Molecular Formula:	C10H12O3
Standard InCHIKey:	ZQYLDVNTWDEAJI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H12O3/c1-12-9-5-3-8(4-6-9)7-10(11)13-2/h3-6H,7H2,1-2H3
Canonical SMILES:	COC(=O)Cc1ccc(cc1)OC
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	Collection Location	Collection Time	Reference
NPO4388	Gloeophyllum odoratum	Species	Gloeophyllaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	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		IC50	=	56200	nM	19251422

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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 NPC1065 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	167
0.1-0.2	1116
0.2-0.3	2710
0.3-0.4	7645
0.4-0.5	5652
0.5-0.6	4458
0.6-0.7	7581
0.7-0.8	1442
0.8-0.85	79
0.85-0.9	34
0.9-0.95	3
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7787	Intermediate Similarity	NPC474264
0.7798	Intermediate Similarity	NPC474603
0.7798	Intermediate Similarity	NPC114594
0.7798	Intermediate Similarity	NPC12987
0.7805	Intermediate Similarity	NPC293453

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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 NPC1065 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	174
0.1-0.2	1003
0.2-0.3	1185
0.3-0.4	2494
0.4-0.5	2119
0.5-0.6	1318
0.6-0.7	674
0.7-0.8	177
0.8-0.85	15
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.697	Remote Similarity	NPD230	Phase 1
0.6975	Remote Similarity	NPD769	Approved
0.6984	Remote Similarity	NPD3685	Discontinued
0.6992	Remote Similarity	NPD6830	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD1357	Approved

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Structure

External Identifiers

PubChem CID	90266
ChEMBL	CHEMBL445203
ZINC

Physicochemical Properties

Molecular Weight:	180.08
ALogP:	-0.0058
MLogP:	2.23
XLogP:	1.902
# Rotatable Bonds:	6
Polar Surface Area:	35.53
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	13

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