NPASS Natural Product

Natural Product: NPC471315

Natural Product ID:	NPC471315
Common Name:	N-(3-Methoxybenzyl)-6-Phenylhexanamide
IUPAC Name:	N-[(3-methoxyphenyl)methyl]-6-phenylhexanamide
Synonyms:
Molecular Formula:	C20H25NO2
Standard InCHIKey:	MWAUUEHKZXYYII-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H25NO2/c1-23-19-13-8-12-18(15-19)16-21-20(22)14-7-3-6-11-17-9-4-2-5-10-17/h2,4-5,8-10,12-13,15H,3,6-7,11,14,16H2,1H3,(H,21,22)
Canonical SMILES:	COc1cccc(c1)CN=C(CCCCCc1ccccc1)O
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
NPO18988	Lepidium meyenii	Species	Brassicaceae	Eukaryota				PMID[23891163]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	2

Activity Type	# Activity
Individual Protein	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1418	Individual Protein	Anandamide amidohydrolase	Homo sapiens	Inhibition	<	10	%	18329753
NPT1418	Individual Protein	Anandamide amidohydrolase	Homo sapiens	Inhibition	=	12.4	%	16499313
NPT1418	Individual Protein	Anandamide amidohydrolase	Homo sapiens	IC50	>	500000	nM	12880316

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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 NPC471315 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	113
0.1-0.2	890
0.2-0.3	3133
0.3-0.4	9313
0.4-0.5	3373
0.5-0.6	9183
0.6-0.7	4264
0.7-0.8	575
0.8-0.85	28
0.85-0.9	11
0.9-0.95	0
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.7415	Intermediate Similarity	NPC220858
0.7415	Intermediate Similarity	NPC478189
0.7415	Intermediate Similarity	NPC88249
0.7422	Intermediate Similarity	NPC258992
0.7424	Intermediate Similarity	NPC298486

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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 NPC471315 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	117
0.1-0.2	617
0.2-0.3	900
0.3-0.4	1365
0.4-0.5	2421
0.5-0.6	2273
0.6-0.7	1187
0.7-0.8	265
0.8-0.85	13
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7114	Intermediate Similarity	NPD6031	Approved
0.7114	Intermediate Similarity	NPD5976	Discontinued
0.7114	Intermediate Similarity	NPD7131	Phase 3
0.7114	Intermediate Similarity	NPD6030	Approved
0.7132	Intermediate Similarity	NPD1793	Approved

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Structure

NPC471315 OpenBabel07101718282D 23 24 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 3 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71770426
ChEMBL	CHEMBL2413173
ZINC

Physicochemical Properties

Molecular Weight:	311.19
ALogP:	-1.1128
MLogP:	3.33
XLogP:	7.395
# Rotatable Bonds:	11
Polar Surface Area:	41.82
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	23

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