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 formate
	Molecular Formula	C11H20O2
	IUPAC Name*	3,7-dimethyloct-6-enyl formate
	SMILES	CC(CCC=C(C)C)CCOC=O
	InChI	InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
	InChIKey	DZNVIZQPWLDQHI-UHFFFAOYSA-N
	Synonyms	Citronellyl formate; 105-85-1; 3,7-dimethyloct-6-en-1-yl formate; 6-OCTEN-1-OL, 3,7-DIMETHYL-, FORMATE; Citronellol formate; Formic acid, citronellyl ester; Citronellyl methanoate; 2,6-Dimethyl-2-octen-8-yl formate; 3,7-Dimethyl-6-octen-1-yl formate; 3,7-dimethyloct-6-enyl formate; FEMA No. 2314; Formic acid, 3,7-dimethyl-6-octen-1-yl ester; (+)-3,7-Dimethyloct-6-enyl formate; (-)-3,7-Dimethyloct-6-enyl formate; (1)-3,7-Dimethyloct-6-enyl formate; 3,7-Dimethyl-6-octen-1-yl methanoate; 93919-91-6; 7B1MY2BRDK; 6-Octen-1-ol, 3,7-dimethyl-, 1-formate; CHEBI:31406; NSC-46117; 93919-93-8; EINECS 203-338-9; EINECS 300-075-2; UNII-7B1MY2BRDK; NSC 46117; Citronellol formate (6CI); BRN 1723215; AI3-24239; Citronelyl formate; EINECS 300-076-8; EINECS 300-078-9; 6-Octen-1-ol,3,7-dimethyl-, 1-formate; Citronellyl formate, FCC; DSSTox_CID_24772; DSSTox_RID_80463; DSSTox_GSID_44772; Formic acid citronellyl ester; 2-02-00-00032 (Beilstein Handbook Reference); 3,7-Dimethyl-6-octen--yl; SCHEMBL416782; CHEMBL3184928; DTXSID1044772; FEMA 2314; CITRONELLYL FORMATE [FCC]; WLN: VHO2Y1&3UY1&1; CITRONELLYL FORMATE [FHFI]; (+/-)-CITRONELLYL FORMATE; NSC46117; 3,7-Dimethyl-6-octenyl formate #; Tox21_301031; 6-Octen-1-ol,7-dimethyl-, formate; AKOS016009786; 2, 6-Dimethyl-2-octen-8-yl formate; CITRONELLYL FORMATE, (+/-)-; LMPR0102010014; NCGC00248262-01; NCGC00254933-01; 6-Octen-1-ol,3,7-dimethyl-,1-formate; AS-62928; CAS-105-85-1; Formic acid,7-dimethyl-6-octen-1-yl ester; CS-0186751; FT-0623969; (+)-Formic acid 3,7-dimethyl-6-octenyl ester; (?)-Formic acid 3,7-dimethyl-6-octenyl ester; W-109390; Q27114304
	CAS	93919-91-6
	PubChem CID	7778
	ChEMBL ID	CHEMBL3184928

*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:	184.27	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:	13	QED Weighted:	0.342

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.408	MDCK Permeability:	0.00002610
Pgp-inhibitor:	0	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.016
30% Bioavailability (F30%):	0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.995	Plasma Protein Binding (PPB):	85.18%
Volume Distribution (VD):	2.389	Fu:	8.73%

ADMET: Metabolism

CYP1A2-inhibitor:	0.961	CYP1A2-substrate:	0.214
CYP2C19-inhibitor:	0.525	CYP2C19-substrate:	0.569
CYP2C9-inhibitor:	0.283	CYP2C9-substrate:	0.63
CYP2D6-inhibitor:	0.055	CYP2D6-substrate:	0.155
CYP3A4-inhibitor:	0.078	CYP3A4-substrate:	0.186

ADMET: Excretion

Clearance (CL):

10.43

Half-life (T1/2):

0.357

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.697
Drug-inuced Liver Injury (DILI):	0.093	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.009	Maximum Recommended Daily Dose:	0.03
Skin Sensitization:	0.935	Carcinogencity:	0.441
Eye Corrosion:	0.664	Eye Irritation:	0.93
Respiratory Toxicity:	0.176

*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
ENC000319		0.636			D0M1PQ		0.419
ENC000311		0.600			D0ZK8H		0.222
ENC000230		0.600			D0Y3KG		0.220
ENC001649		0.458			D09XWD		0.220
ENC000846		0.452			D05XQE		0.218
ENC003366		0.451			D0Q9HF		0.200
ENC001434		0.362			D04MWJ		0.192
ENC001424		0.362			D0U5CE		0.185
ENC001150		0.346			D03LGG		0.185
ENC000145		0.333			D03VFL		0.177

*Note: the compound similarity was calculated by RDKIT.