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 isobutyrate
	Molecular Formula	C14H24O2
	IUPAC Name*	3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
	SMILES	CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
	InChI	InChI=1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
	InChIKey	JZIARAQCPRDGAC-UHFFFAOYSA-N
	Synonyms	Linalyl isobutyrate; 78-35-3; Linalool isobutyrate; 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate; Linalyl 2-methylpropanoate; Linalool, isobutyrate; Isobutyric acid, linalyl ester; 1,5-Dimethyl-1-vinyl-4-hexenyl isobutyrate; FEMA No. 2640; 1,6-Octadien-3-ol, 3,7-dimethyl-, isobutyrate; 3,7-Dimethyl-1,6-octadienyl isobutyrate; 1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate; 3,7-Dimethyl-1,6-octadien-3-yl isobutyrate; NSC 46145; ISOBUTYRIC ACID, 1,5-DIMETHYL-1-VINYL-4-HEXENYL ESTER; 3,7-Dimethyl-1,6-octadien-3-ol isobutyrate; 3,7-Dimethyl-1,6-octadien-3-yl isobutanoate; Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester; 3,7-Dimethyl-1,6-octadien-3-yl 2-methylpropanoate; 1-Ethenyl-1,5-dimethyl-4-hexenyl 2-methylpropanoate; (1)-1,5-Dimethyl-1-vinylhex-4-enyl isobutyrate; NSC-46145; 8867Y4G46L; Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester; 1,5-Dimethyl-1-vinyl-4-hexenyl 2-methylpropanoate; Linalylisobutyrate; EINECS 201-108-2; EINECS 305-132-5; BRN 1726378; linalylisobutyrat; AI3-24264; UNII-8867Y4G46L; Linalol isobutyrate; Linalyl iso-Butyrate; Isobutyric acid, linalyl ester (6CI); 3,6-octadienyl isobutyrate; DSSTox_CID_27490; DSSTox_RID_82378; DSSTox_GSID_47490; 4-02-00-00849 (Beilstein Handbook Reference); SCHEMBL560781; 3,6-octadien-3-yl isobutyrate; CHEMBL3185164; DTXSID6047490; FEMA 2640; 1, 3,7-dimethyl-, isobutyrate; LINALYL ISOBUTYRATE [FCC]; CHEBI:171776; LINALYL ISOBUTYRATE [FHFI]; NSC46145; Tox21_302721; AKOS015837556; CAS-78-35-3; NCGC00256753-01; AS-77518; 3,7-Dimethyl-1, 6-octadienyl isobutyrate; WLN: 1Y1&VOX1&1U1&3UY1&1; DB-056304; FT-0631344; 3,7-Dimethylocta-1,6-dien-3-yl isobutyrate; 3, 7-Dimethyl-1,6-octadien-3-yl isobutyrate; D93228; Isobutyric acid,5-dimethyl-1-vinyl-4-hexenyl ester; Q27269894; Propanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
	CAS	78-35-3
	PubChem CID	6532
	ChEMBL ID	CHEMBL3185164

*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:	224.34	ALogp:	4.3
HBD:	0	HBA:	2
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	16	QED Weighted:	0.489

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.442	MDCK Permeability:	0.00002460
Pgp-inhibitor:	0.747	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.606
30% Bioavailability (F30%):	0.125

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.444	Plasma Protein Binding (PPB):	89.41%
Volume Distribution (VD):	1.805	Fu:	13.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.301	CYP1A2-substrate:	0.239
CYP2C19-inhibitor:	0.352	CYP2C19-substrate:	0.903
CYP2C9-inhibitor:	0.129	CYP2C9-substrate:	0.247
CYP2D6-inhibitor:	0.084	CYP2D6-substrate:	0.115
CYP3A4-inhibitor:	0.634	CYP3A4-substrate:	0.386

ADMET: Excretion

Clearance (CL):

7.544

Half-life (T1/2):

0.258

ADMET: Toxicity

hERG Blockers:	0.025	Human Hepatotoxicity (H-HT):	0.534
Drug-inuced Liver Injury (DILI):	0.096	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.016	Maximum Recommended Daily Dose:	0.011
Skin Sensitization:	0.582	Carcinogencity:	0.125
Eye Corrosion:	0.257	Eye Irritation:	0.788
Respiratory Toxicity:	0.082

*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
ENC000287		0.711			D0M1PQ		0.340
ENC000314		0.407			D05PLH		0.239
ENC001606		0.407			D04MWJ		0.236
ENC001812		0.373			D09XWD		0.233
ENC000319		0.368			D0ZK8H		0.220
ENC001720		0.364			D0U9QU		0.217
ENC001719		0.364			D0FM2P		0.212
ENC003366		0.356			D02KBD		0.206
ENC001716		0.347			D05XQE		0.202
ENC000230		0.346			D0Q9HF		0.200

*Note: the compound similarity was calculated by RDKIT.