NPASS Natural Product

Natural Product: NPC45104

Natural Product ID:	NPC45104
Common Name:	2-Methoxybenzyl Benzoate
IUPAC Name:	(2-methoxyphenyl)methyl benzoate
Synonyms:	2-Methoxybenzyl Benzoate
Molecular Formula:	C15H14O3
Standard InCHIKey:	BZUHSQFJABFAHL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H14O3/c1-17-14-10-6-5-9-13(14)11-18-15(16)12-7-3-2-4-8-12/h2-10H,11H2,1H3
Canonical SMILES:	COc1ccccc1COC(=O)c1ccccc1
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
NPO32880	uvaria dac	Species	Annonaceae	Eukaryota				PMID[22676269]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1222	Individual Protein	Type-1A angiotensin II receptor	Mus musculus	IC50	=	117.4	ug/ml	15974618

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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 NPC45104 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	192
0.1-0.2	1158
0.2-0.3	2824
0.3-0.4	6903
0.4-0.5	6169
0.5-0.6	2974
0.6-0.7	7516
0.7-0.8	2974
0.8-0.85	156
0.85-0.9	19
0.9-0.95	4
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7939	Intermediate Similarity	NPC129132
0.7939	Intermediate Similarity	NPC473655
0.7939	Intermediate Similarity	NPC205468
0.7939	Intermediate Similarity	NPC212631
0.7939	Intermediate Similarity	NPC55147

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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 NPC45104 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	207
0.1-0.2	985
0.2-0.3	1199
0.3-0.4	2412
0.4-0.5	2144
0.5-0.6	1396
0.6-0.7	635
0.7-0.8	157
0.8-0.85	18
0.85-0.9	7
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6954	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4060	Phase 1
0.6959	Remote Similarity	NPD2651	Approved
0.6959	Remote Similarity	NPD2649	Approved
0.6966	Remote Similarity	NPD6143	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	3085295
ChEMBL	CHEMBL498647
ZINC

Physicochemical Properties

Molecular Weight:	242.09
ALogP:	-0.1313
MLogP:	2.78
XLogP:	5.029
# Rotatable Bonds:	6
Polar Surface Area:	35.53
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	18

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