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	Citronellyl acetate
	Molecular Formula	C12H22O2
	IUPAC Name*	3,7-dimethyloct-6-enyl acetate
	SMILES	CC(CCC=C(C)C)CCOC(=O)C
	InChI	InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
	InChIKey	JOZKFWLRHCDGJA-UHFFFAOYSA-N
	Synonyms	Citronellyl acetate; 150-84-5; Citronellol acetate; 3,7-Dimethyloct-6-en-1-yl acetate; 3,7-Dimethyl-6-octen-1-yl acetate; Acetic acid, citronellyl ester; 3,7-dimethyloct-6-enyl acetate; 1-Acetoxy-3,7-dimethyloct-6-ene; 6-Octen-1-ol, 3,7-dimethyl-, acetate; 3,7-Dimethyl-6-octen-1-ol acetate; 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate; 2-Octen-8-ol, 2,6-dimethyl-, acetate; FEMA No. 2311; NSC 4893; Acetic acid, 3,7-dimethyl-6-octen-1-yl ester; 3,7-Dimethyl-6-octen-1-yl ethanoate; CHEBI:70478; beta-citronellol acetate; beta-Citronellyl acetate; .beta.-Citronellyl acetate; (+/-)-Citronellyl acetate; IZ420RT3OY; 6-Octen-l-ol, 3,7-dimethyl-, acetate; NSC-4893; 67650-82-2; Citronellyl ethanoate; b-citronellyl acetate; Ctronellyl acetate (natural); EINECS 205-775-0; EINECS 266-837-0; UNII-IZ420RT3OY; BRN 1723886; Cephreine; Cephrol acetate; AI3-02039; Citronellylacetate; Citronellyl Extra; CitronellyI acetate; MFCD00015039; (1)-3,7-Dimethyloct-6-enyl acetate; DL-Citronellol acetate; Acetic acid citronellyl; EC 205-775-0; .beta.-Citronellol, acetate; 1-02-00-00065 (Beilstein Handbook Reference); CITRONELLYL ACETATE BRI; SCHEMBL157075; CHEMBL1453648; DTXSID5051739; 3,7-Dimethyl-6-octenyl acetate; FEMA 2311; HY-N7144A; CITRONELLYL ACETATE [FCC]; NSC4893; WLN: 1Y1&U3Y1&WOV1; CITRONELLYL ACETATE [FHFI]; CITRONELLYL ACETATE [INCI]; 3,7-dimethyl-6-octen-1yl acetate; BDBM50037054; s5827; 2-Octen-8-ol,6-dimethyl-, acetate; 6-Octen-1-ol,7-dimethyl-, acetate; AKOS015899521; CITRONELLYL ACETATE, (+/-)-; LMPR0102010015; Citronellyl acetate, analytical standard; Citronellyl acetate, >=95%, FCC, FG; NCGC00095623-01; AS-63841; acetic acid 3,7-dimethyl-6-octenyl ester; Acetic acid,7-dimethyl-6-octen-1-yl ester; DB-043064; CS-0099257; FT-0623967; D89326; A884131; Q-200868; Q27138814; 3,7-Dimethyl-6-octen-1-yl acetate;Citronellyl acetate
	CAS	150-84-5
	PubChem CID	9017
	ChEMBL ID	CHEMBL1453648

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty alcohol esters Direct Parent: Fatty alcohol esters	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:	198.3	ALogp:	3.8
HBD:	0	HBA:	2
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	14	QED Weighted:	0.475

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.37	MDCK Permeability:	0.00002510
Pgp-inhibitor:	0.311	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.905
30% Bioavailability (F30%):	0.386

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.842	Plasma Protein Binding (PPB):	92.74%
Volume Distribution (VD):	1.625	Fu:	8.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.966	CYP1A2-substrate:	0.151
CYP2C19-inhibitor:	0.449	CYP2C19-substrate:	0.531
CYP2C9-inhibitor:	0.282	CYP2C9-substrate:	0.541
CYP2D6-inhibitor:	0.029	CYP2D6-substrate:	0.11
CYP3A4-inhibitor:	0.069	CYP3A4-substrate:	0.221

ADMET: Excretion

Clearance (CL):

8.722

Half-life (T1/2):

0.372

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.384
Drug-inuced Liver Injury (DILI):	0.184	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.008	Maximum Recommended Daily Dose:	0.019
Skin Sensitization:	0.931	Carcinogencity:	0.22
Eye Corrosion:	0.926	Eye Irritation:	0.983
Respiratory Toxicity:	0.067

*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
ENC000229		0.636			D0M1PQ		0.432
ENC003366		0.583			D0Q9HF		0.348
ENC000311		0.571			D0Q6DX		0.288
ENC000846		0.533			D0ZK8H		0.267
ENC000230		0.500			D09XWD		0.259
ENC000603		0.463			D04MWJ		0.255
ENC000287		0.404			D05XQE		0.244
ENC001464		0.397			D0Y3KG		0.235
ENC001467		0.396			D05PLH		0.235
ENC001719		0.392			D02KBD		0.219

*Note: the compound similarity was calculated by RDKIT.