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	Linalyl acetate
	Molecular Formula	C12H20O2
	IUPAC Name*	3,7-dimethylocta-1,6-dien-3-yl acetate
	SMILES	CC(=CCCC(C)(C=C)OC(=O)C)C
	InChI	InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
	InChIKey	UWKAYLJWKGQEPM-UHFFFAOYSA-N
	Synonyms	LINALYL ACETATE; 115-95-7; Linalool acetate; 3,7-dimethylocta-1,6-dien-3-yl acetate; Bergamiol; Bergamol; Linalol acetate; Lynalyl acetate; Licareol acetate; Acetic acid linalool ester; 1,6-Octadien-3-ol, 3,7-dimethyl-, acetate; 3,7-Dimethyl-1,6-octadien-3-yl acetate; 3,7-Dimethyl-1,6-octadien-3-ol acetate; 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-acetate; Ex bois de rose (synthetic); FEMA No. 2636; Phanteine; Dehydrolinalool, acetate; NSC 2138; 1,5-Dimethyl-1-vinyl-4-hexenyl acetate; 3,7-Dimethyl-1,6-ctadien-3-ol acetate; 5K47SSQ51G; CHEBI:78333; (1)-1,5-Dimethyl-1-vinylhex-4-enyl acetate; NSC-2138; 1,5-dimethyl-1-vinylhex-4-en-1-yl acetate; Acetic Acid Linalyl Ester; DSSTox_CID_6946; DSSTox_RID_78265; DSSTox_GSID_26946; (+)-1,5-Dimethyl-1-vinylhex-4-enyl acetate; Linalyl acetate (natural); Aetic Acid Linalool Ester; CAS-115-95-7; HSDB 644; LINALYL ACETATE SYNTHETIC; LINALYL ACETATER; EINECS 204-116-4; EINECS 254-806-4; MFCD00008907; UNII-5K47SSQ51G; linaloyl acetate; AI3-00941; linalyl acetate terpenes; (-)-S-Linalyl acetate; (+/-)-linalyl acetate; Acetic acid-linalyl ester; (1,5-dimethyl-1-vinyl-hex-4-enyl) acetate; EC 204-116-4; 3,6-octadien-3-ol acetate; 3,6-octadien-3-yl acetate; SCHEMBL58028; (.+/-.)-Linalyl acetate; LINALYL ACETATE [MI]; LINALOOL ACETATE, DL-; LINALYL ACETATE [FCC]; 1, 3,7-dimethyl-, acetate; LINALYL ACETATE [FHFI]; LINALYL ACETATE [HSDB]; LINALYL ACETATE [INCI]; CHEMBL502773; DTXSID7026946; WLN: 1Y&U3Y1U1OV1; FEMA 2636; LINALYL ACETATE [USP-RS]; Linalyl acetate(Linalool acetate); NSC2138; Linalyl acetate, natural, >=80%; HY-N6948; LINALYL ACETATE, (+/-)-; Linalyl acetate, analytical standard; Tox21_201306; Tox21_303134; LINALOYL ACETATE, (+/-)-; AKOS015901735; Linalyl acetate, >=97%, FCC, FG; CS-W010587; 3,7-dimethyl-1,6octadien-3-yl acetate; NCGC00164001-01; NCGC00164001-02; NCGC00257047-01; NCGC00258858-01; AC-20000; BS-49383; FT-0627862; L0049; 3,7-Dimethyl-acetate(3R)-1,6-Octadien-3-ol; E80781; (+)-3,7-Dimethyl-1,6-octadien-3-ol acetate; 1,6-Octadien-3-ol, 3, 7-dimethyl-, acetate; 3,7-Dimethyl-1,6-octadien-3-yl acetate 97%; 3,7-Dimethyl-1,6-octadien-3-yl acetate, 97%; EN300-7444436; 3,7-Dimethyl-3-acetate(3R)-1,6-Octadien-3-ol; A893739; Q188314; W-108587; Acetic acid-linalyl ester 1000 microg/mL in Acetonitrile
	CAS	115-95-7
	PubChem CID	8294
	ChEMBL ID	CHEMBL502773

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Monoterpenoids Direct Parent: Acyclic monoterpenoids	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:	196.29	ALogp:	3.3
HBD:	0	HBA:	2
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	14	QED Weighted:	0.49

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.462	MDCK Permeability:	0.00002560
Pgp-inhibitor:	0.369	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.384
30% Bioavailability (F30%):	0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.899	Plasma Protein Binding (PPB):	82.27%
Volume Distribution (VD):	1.783	Fu:	20.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.258	CYP1A2-substrate:	0.161
CYP2C19-inhibitor:	0.161	CYP2C19-substrate:	0.842
CYP2C9-inhibitor:	0.038	CYP2C9-substrate:	0.196
CYP2D6-inhibitor:	0.091	CYP2D6-substrate:	0.113
CYP3A4-inhibitor:	0.398	CYP3A4-substrate:	0.314

ADMET: Excretion

Clearance (CL):

6.363

Half-life (T1/2):

0.507

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.667
Drug-inuced Liver Injury (DILI):	0.093	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.011	Maximum Recommended Daily Dose:	0.02
Skin Sensitization:	0.877	Carcinogencity:	0.297
Eye Corrosion:	0.831	Eye Irritation:	0.97
Respiratory Toxicity:	0.073

*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
ENC000145		0.711			D0M1PQ		0.319
ENC001606		0.472			D0FM2P		0.289
ENC000314		0.472			D09XWD		0.247
ENC001812		0.450			D0Q9HF		0.245
ENC001720		0.429			D05XQE		0.231
ENC001719		0.429			D0Q6DX		0.230
ENC001718		0.409			D0ZK8H		0.217
ENC000319		0.404			D04MWJ		0.212
ENC003366		0.389			D05PLH		0.203
ENC001434		0.383			D0Y4AW		0.190

*Note: the compound similarity was calculated by RDKIT.