NPASS Natural Product

Natural Product: NPC154186

Natural Product ID:	NPC154186
Common Name:	Pentadecanoic Acid
IUPAC Name:	pentadecanoic acid
Synonyms:	Pentadecanoic Acid
Molecular Formula:	C15H30O2
Standard InCHIKey:	WQEPLUUGTLDZJY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
Canonical SMILES:	CCCCCCCCCCCCCCC(=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	Reference
NPO10000	Rehmanniae radix praeparata	NA	NA	NA	TCMSP*
NPO10770	Ptilota pectinata	Species	Ceramiaceae	Eukaryota	UNPD*
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	TM-MC*
NPO11408	Podocarpus amarus	Species	Podocarpaceae	Eukaryota	UNPD*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota	TM-MC*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota	TCM_Taiwan*
NPO11760	Teucrium orientale	Species	Lamiaceae	Eukaryota	UNPD*
NPO11791	Magnolia obovata	Species	Magnoliaceae	Eukaryota	TM-MC*
NPO11872	Eleutherococcus senticosus	Species	Araliaceae	Eukaryota	TM-MC*
NPO12265	Aquilaria agallochum	Species	Thymelaeaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
IC50	2
Others	1
Potency	10

Activity Type	# Activity
Individual Protein	5
Others	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		55122.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		15402.2	nM	PubChem BioAssay data set
NPT1665	Individual Protein	Cyclooxygenase-1	Bos taurus	IC50	>	500000	nM	11421736
NPT2	Others	Unspecified		Potency		61317.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		49098	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21944.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54648.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27389.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		55122.5	nM	PubChem BioAssay data set
NPT325	Individual Protein	Cyclooxygenase-2	Ovis aries	IC50	>	500000	nM	11421736

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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 NPC154186 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	288
0.1-0.2	6373
0.2-0.3	13119
0.3-0.4	7307
0.4-0.5	3002
0.5-0.6	512
0.6-0.7	158
0.7-0.8	66
0.8-0.85	28
0.85-0.9	13
0.9-0.95	16
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.6316	Remote Similarity	NPC40082
0.6316	Remote Similarity	NPC201939
0.6316	Remote Similarity	NPC198118
0.6327	Remote Similarity	NPC207292
0.6346	Remote Similarity	NPC309606

Showing 1 to 5 of 200 entries

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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 NPC154186 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	677
0.1-0.2	5028
0.2-0.3	2194
0.3-0.4	836
0.4-0.5	302
0.5-0.6	81
0.6-0.7	17
0.7-0.8	19
0.8-0.85	0
0.85-0.9	3
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD39	Approved
0.561	Remote Similarity	NPD8618	Approved
0.561	Remote Similarity	NPD8590	Approved
0.5645	Remote Similarity	NPD375	Phase 2
0.5714	Remote Similarity	NPD73	Approved

Showing 1 to 5 of 56 entries

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Structure

External Identifiers

PubChem CID	13849
ChEMBL	CHEMBL460025
ZINC

Physicochemical Properties

Molecular Weight:	242.22
ALogP:	-3.6097
MLogP:	2.89
XLogP:	7.001
# Rotatable Bonds:	15
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	17

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