EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Oxacyclohexadecan-2-one
	Molecular Formula	C15H28O2
	IUPAC Name*	oxacyclohexadecan-2-one
	SMILES	C1CCCCCCCOC(=O)CCCCCC1
	InChI	InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2
	InChIKey	FKUPPRZPSYCDRS-UHFFFAOYSA-N
	Synonyms	Oxacyclohexadecan-2-one; 106-02-5; Cyclopentadecanolide; Pentadecanolide; Exaltolide; Pentalide; Pentadecan-15-olide; 15-Pentadecanolide; PENTADECALACTONE; Muskolactone; Thibetolide; 15-Pentadecanolactone; Muskalactone; 2-Pentadecalone; omega-Pentadecalactone; 1,15-Pentadecanolide; Pentadecanolactone; 1-oxacyclohexadecan-2-one; 1-Oxa-2-cyclohexadecanone; 15-Hydroxypentadecanoic acid lactone; FEMA No. 2840; Cyclopentadecanolactone; pentadecano-15-lactone; NSC 36763; 15-Hydroxypentadecanoic acid, lactone; OK17S3S98K; Pentadecanoic acid, 15-hydroxy-, .xi.-lactone; NSC-36763; 36486-90-5; UNII-OK17S3S98K; CCRIS 3682; cyclopentadecalactone; EINECS 203-354-6; MFCD00039667; EXALTEX; 14-Oxytetradecane carbonic acid lactone; Pentadecanolide, 98%; .OMEGA.-LACTONE; 1,15 -pentadecanolide; EXALTOLIDE [MI]; 1, 15-Pentadecanolide; AI3-30956; Pentadecanoic acid, 15-hydroxy-, xi-lactone; EC 203-354-6; DSSTox_CID_24359; DSSTox_RID_80167; DSSTox_GSID_44359; PENTADECALACTONE [II]; SCHEMBL114310; PENTADECALACTONE [INCI]; .OMEGA.-PENTADECALACTONE; CHEMBL3560504; DTXSID6044359; FEMA 2840; CPE-215; Pentadecanoic acid, .xi.-lactone; 15-Hydroxypentadecanoicacidlactone; CHEBI:177420; NSC36763; Pentadecanolide, analytical standard; ZINC4023520; OMEGA-PENTADECALACTONE [FCC]; Tox21_301123; Oxacyclohexadecan-2-one, 9CI, 8CI; STL560823; 15-HYDROXYPENTADECA-NOIC ACID; omega-Pentadecalactone, >=98%, FG; AKOS015964064; AC-9864; HY-W035362; .OMEGA.-PENTADECALACTONE [FHFI]; NCGC00248297-01; NCGC00255022-01; AS-57924; CAS-106-02-5; DB-040675; 15-Hydroxypentadecanoic acid-epsilon-lactone; CS-0085751; FT-0624246; P0985; Pentadecanolide, puriss., >=99.0% (GC); EN300-254580; F20373; A801360; J-001527; Q9251595; Z57959539; Pentadecanoic acid, 15-hydroxy-, laquo Xiraquo -lactone
	CAS	106-02-5
	PubChem CID	235414
	ChEMBL ID	CHEMBL3560504

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: No Rank at Level Subclass Direct Parent: Macrolides and analogues	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	240.38	ALogp:	5.8
HBD:	0	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	26.3	Aromatic Rings:	1
Heavy Atoms:	17	QED Weighted:	0.552

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.847	MDCK Permeability:	0.00002550
Pgp-inhibitor:	0.058	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.917
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.338	Plasma Protein Binding (PPB):	96.72%
Volume Distribution (VD):	1.234	Fu:	2.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.876	CYP1A2-substrate:	0.188
CYP2C19-inhibitor:	0.588	CYP2C19-substrate:	0.06
CYP2C9-inhibitor:	0.299	CYP2C9-substrate:	0.905
CYP2D6-inhibitor:	0.068	CYP2D6-substrate:	0.084
CYP3A4-inhibitor:	0.336	CYP3A4-substrate:	0.075

ADMET: Excretion

Clearance (CL):

5.987

Half-life (T1/2):

0.383

ADMET: Toxicity

hERG Blockers:	0.255	Human Hepatotoxicity (H-HT):	0.025
Drug-inuced Liver Injury (DILI):	0.3	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.038	Maximum Recommended Daily Dose:	0.025
Skin Sensitization:	0.958	Carcinogencity:	0.156
Eye Corrosion:	0.963	Eye Irritation:	0.98
Respiratory Toxicity:	0.84

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC000324		0.654			D00SBN		0.279
ENC000893		0.648			D0S5NG		0.235
ENC000323		0.600			D08VSI		0.229
ENC000840		0.590			D0Z8AA		0.216
ENC001146		0.486			D07XJM		0.202
ENC001147		0.419			D0N3PE		0.200
ENC005597		0.371			D09GFL		0.198
ENC000251		0.360			D0U3CR		0.177
ENC001230		0.339			D0L0MK		0.174
ENC005710		0.325			D0L9ZR		0.170

*Note: the compound similarity was calculated by RDKIT.