NPASS Natural Product

Natural Product: NPC223249

Natural Product ID:	NPC223249
Common Name:	Oxacyclohexadecan-2-One
IUPAC Name:	oxacyclohexadecan-2-one
Synonyms:
Molecular Formula:	C15H28O2
Standard InCHIKey:	FKUPPRZPSYCDRS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
Canonical SMILES:	O=C1CCCCCCCCCCCCCCO1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota	TM-MC*
NPO1515	Lonicera japonica	Species	Caprifoliaceae	Eukaryota	TM-MC*
NPO15462	Angelica sinensis	Species	Apiaceae	Eukaryota	TM-MC*
NPO19935	Tetradium ruticarpum	Species	Rutaceae	Eukaryota	TCMID*
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	TCMID*
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	TCM_Taiwan*
NPO24758	Angelica dahurica	Species	Apiaceae	Eukaryota	HerDing*
NPO2921	Angelica acutiloba	Species	Apiaceae	Eukaryota	TM-MC*
NPO30823	Evodia rutaecarpa	NA	NA	NA	HerDing*

Showing 1 to 9 of 9 entries

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Biological Activity

Activity Type	# Activity
Others	1
Potency	1

Activity Type	# Activity
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		61130.6	nM	PubChem BioAssay data set
NPT603	Individual Protein	Olfactory receptor 5K1	Homo sapiens	Inhibition	>=	40	%	Patent: WO2013171535 A3

Showing 1 to 2 of 2 entries

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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 NPC223249 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	380
0.1-0.2	6945
0.2-0.3	13015
0.3-0.4	7175
0.4-0.5	2726
0.5-0.6	437
0.6-0.7	104
0.7-0.8	54
0.8-0.85	26
0.85-0.9	14
0.9-0.95	8
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.6038	Remote Similarity	NPC294548
0.6038	Remote Similarity	NPC36061
0.6038	Remote Similarity	NPC1813
0.6038	Remote Similarity	NPC72722
0.6042	Remote Similarity	NPC312547

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 NPC223249 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	771
0.1-0.2	5207
0.2-0.3	2091
0.3-0.4	762
0.4-0.5	232
0.5-0.6	71
0.6-0.7	16
0.7-0.8	6
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD3174	Discontinued
0.5625	Remote Similarity	NPD3726	Approved
0.5625	Remote Similarity	NPD8277	Approved
0.5625	Remote Similarity	NPD3725	Approved
0.566	Remote Similarity	NPD9638	Phase 2

Showing 1 to 5 of 47 entries

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Structure

External Identifiers

PubChem CID	235414
ChEMBL	CHEMBL3560504
ZINC

Physicochemical Properties

Molecular Weight:	240.21
ALogP:	-3.5007
MLogP:	2.89
XLogP:	6.056
# Rotatable Bonds:	0
Polar Surface Area:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	17

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