NPASS Natural Product

Natural Product: NPC313737

Natural Product ID:	NPC313737
Common Name:	N-(4-Hydroxy-3-Methoxybenzyl)Dodecanamide
IUPAC Name:	N-[(4-hydroxy-3-methoxyphenyl)methyl]dodecanamide
Synonyms:
Molecular Formula:	C20H33NO3
Standard InCHIKey:	QXOUXETZELPRMZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H33NO3/c1-3-4-5-6-7-8-9-10-11-12-20(23)21-16-17-13-14-18(22)19(15-17)24-2/h13-15,22H,3-12,16H2,1-2H3,(H,21,23)
Canonical SMILES:	CCCCCCCCCCCC(=NCc1ccc(c(c1)OC)O)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
NPO14826	Streptomyces mobaraensis	Species	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Individual Protein	1
Organism	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	100000	nM	8573592
NPT2	Others	Unspecified		Inhibition	=	70	%	8573592
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	48.1	%	8410971
NPT4515	Individual Protein	NADH-ubiquinone oxidoreductase chain 1	Bos taurus	IC50	=	6309.57	nM	8573592

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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 NPC313737 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	125
0.1-0.2	1017
0.2-0.3	4032
0.3-0.4	9033
0.4-0.5	3418
0.5-0.6	7763
0.6-0.7	4325
0.7-0.8	1064
0.8-0.85	78
0.85-0.9	20
0.9-0.95	7
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.7744	Intermediate Similarity	NPC181969
0.7744	Intermediate Similarity	NPC299406
0.7744	Intermediate Similarity	NPC320987
0.7744	Intermediate Similarity	NPC20674
0.7752	Intermediate Similarity	NPC146422

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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 NPC313737 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	124
0.1-0.2	678
0.2-0.3	1004
0.3-0.4	1905
0.4-0.5	2565
0.5-0.6	1861
0.6-0.7	830
0.7-0.8	186
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6968	Remote Similarity	NPD2874	Phase 2
0.6972	Remote Similarity	NPD4129	Approved
0.6985	Remote Similarity	NPD595	Approved
0.6985	Remote Similarity	NPD593	Approved
0.6987	Remote Similarity	NPD6662	Clinical (unspecified phase)

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Structure

CID313737 OpenBabel06191716122D 24 24 0 0 0 0 0 0 0 0999 V2000 8.6603 9.0000 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 7.7942 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 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 1.7321 -1.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 -0.0000 -1.0000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 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 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 3 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	3053256
ChEMBL	CHEMBL86638
ZINC

Physicochemical Properties

Molecular Weight:	335.25
ALogP:	-3.3122
MLogP:	3.22
XLogP:	6.37
# Rotatable Bonds:	17
Polar Surface Area:	62.05
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	24

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