NPASS Natural Product

Natural Product: NPC288903

Natural Product ID:	NPC288903
Common Name:	Methyl 2-Phenylacetate
IUPAC Name:	methyl 2-phenylacetate
Synonyms:
Molecular Formula:	C9H10O2
Standard InCHIKey:	CRZQGDNQQAALAY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Canonical SMILES:	COC(=O)Cc1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO13879	Humulus lupulus	Species	Cannabaceae	Eukaryota	TM-MC*
NPO14715	Trollius chinensis	Species	Ranunculaceae	Eukaryota	TCMSP*
NPO18951	Ligusticum sinense	Species	Apiaceae	Eukaryota	TCMID*
NPO29597	Perillae fructus	NA	NA	NA	TCMSP*
NPO31073	Ligusticum chuanxiong	Species	Apiaceae	Eukaryota	TCM_Taiwan*
NPO31073	Ligusticum chuanxiong	Species	Apiaceae	Eukaryota	HerDing*
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	HerDing*
NPO3987	Syzygium aromaticum	Species	Myrtaceae	Eukaryota	TCMID*
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	TM-MC*
NPO5946	Caryophylliflos	NA	NA	NA	TCMSP*

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Biological Activity

Activity Type	# Activity
Potency	2

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		49	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		48966.2	nM	PubChem BioAssay data set

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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 NPC288903 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	114
0.1-0.2	793
0.2-0.3	2042
0.3-0.4	7580
0.4-0.5	12013
0.5-0.6	6724
0.6-0.7	1289
0.7-0.8	283
0.8-0.85	34
0.85-0.9	10
0.9-0.95	6
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7347	Intermediate Similarity	NPC128248
0.7347	Intermediate Similarity	NPC264728
0.7356	Intermediate Similarity	NPC477703
0.7356	Intermediate Similarity	NPC71664
0.7356	Intermediate Similarity	NPC328178

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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 NPC288903 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	137
0.1-0.2	797
0.2-0.3	1206
0.3-0.4	3021
0.4-0.5	2433
0.5-0.6	1133
0.6-0.7	350
0.7-0.8	55
0.8-0.85	15
0.85-0.9	9
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6491	Remote Similarity	NPD3032	Approved
0.6491	Remote Similarity	NPD5981	Approved
0.6491	Remote Similarity	NPD6993	Approved
0.6491	Remote Similarity	NPD1855	Clinical (unspecified phase)
0.65	Remote Similarity	NPD4094	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	7559
ChEMBL	CHEMBL3189123
ZINC

Physicochemical Properties

Molecular Weight:	150.07
ALogP:	0.046
MLogP:	2.23
XLogP:	3.401
# Rotatable Bonds:	4
Polar Surface Area:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	11

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