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	Neryl formate
	Molecular Formula	C11H18O2
	IUPAC Name*	[(2Z)-3,7-dimethylocta-2,6-dienyl] formate
	SMILES	CC(=CCC/C(=C\COC=O)/C)C
	InChI	InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-
	InChIKey	FQMZVFJYMPNUCT-XFFZJAGNSA-N
	Synonyms	Neryl formate; 2142-94-1; Formic acid, neryl ester; [(2Z)-3,7-dimethylocta-2,6-dienyl] formate; (Z)-3,7-Dimethyl-2,6-octadienyl formate; FEMA No. 2776; I0Z8J413XD; 2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, FORMATE, (Z)-; WE(8:2(2Z,6E)(3Me,7Me)/1:0); 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)-; ((2Z)-3,7-DIMETHYLOCTA-2,6-DIENYL) FORMATE; Neryl methanoate; NSC-21736; (2E)-3,7-Dimethyl-2,6-octadienyl formate; Neryl 2-methylpropanoate; Neryl formate (natural); trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate; (2E)-3,7-dimethyl-2,6-octadien-1-ol, 1-formate; UNII-I0Z8J413XD; NERYL FORMATE [FHFI]; SCHEMBL2822047; FEMA 2514; DTXSID701014544; trans-3,6-octadien-1-ol formate; trans-3,6-octadien-1-yl formate; NSC21736; EINECS 218-401-6; LMFA07010623; ZINC15120477; AKOS006229075; WLN: VHO2UY1&3UY1&1 -T; 2, 3,7-dimethyl-, formate, (E)-; 3,7-Dimethyl-2,6-octadien-1-ol, formate; 3,7-Dimethyl-2,6-octadienyl formate, (Z)-; 3,7-Dimethyl-formate(E)-2,6-Octadien-1-ol; cis-3,7-Dimethyl-2,6-octadien-1-ol formate; 3,7-Dimethyl-formate(2E)-2,6-Octadien-1-ol; (2Z)-3,7-dimethylocta-2,6-dien-1-yl formate; 3,7-Dimethyl-2,6-octadien-1-yl formate, cis-; trans-3, 7-Dimethyl-2,6-octadien-1-yl formate; 3,7-Dimethyl-1-formate(2E)-2,6-Octadien-1-ol; 3,7-Dimethyl-2,6-octadien-1-yl methanoate, cis-; 3,7-Dimethyl-2,6-octadienyl ester(E)-Formic acid; formic acid 3,7-dimethyl-octa-2cis,6-dienyl ester; Formic acid,7-dimethyl-2,6-octadienyl ester, (E)-; CIS-3,7- DIMETHYL-2,6-OCTADIEN-1-OL FORMATE; (Z)-3,7- DIMETHYL-2,6-OCTADIEN-1-YL FORMATE; 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formate, (2Z)-
	CAS	2142-94-1
	PubChem CID	5354882
	ChEMBL ID	NA

*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:	182.26	ALogp:	3.5
HBD:	0	HBA:	2
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	13	QED Weighted:	0.356

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.524	MDCK Permeability:	0.00001950
Pgp-inhibitor:	0.001	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.623
30% Bioavailability (F30%):	0.642

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.998	Plasma Protein Binding (PPB):	80.16%
Volume Distribution (VD):	2.094	Fu:	11.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.914	CYP1A2-substrate:	0.274
CYP2C19-inhibitor:	0.492	CYP2C19-substrate:	0.688
CYP2C9-inhibitor:	0.125	CYP2C9-substrate:	0.69
CYP2D6-inhibitor:	0.247	CYP2D6-substrate:	0.445
CYP3A4-inhibitor:	0.09	CYP3A4-substrate:	0.249

ADMET: Excretion

Clearance (CL):

9.423

Half-life (T1/2):

0.895

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.855
Drug-inuced Liver Injury (DILI):	0.058	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.014	Maximum Recommended Daily Dose:	0.026
Skin Sensitization:	0.916	Carcinogencity:	0.549
Eye Corrosion:	0.11	Eye Irritation:	0.827
Respiratory Toxicity:	0.05

*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
ENC001424		0.600			D05XQE		0.357
ENC001434		0.600			D09XWD		0.351
ENC001467		0.532			D0M1PQ		0.298
ENC001717		0.529			D03VFL		0.284
ENC002413		0.529			D06BLQ		0.198
ENC001718		0.525			D0Q6DX		0.194
ENC001464		0.509			D03ZFG		0.179
ENC001720		0.500			D0Q9HF		0.176
ENC001664		0.500			D0X7XG		0.175
ENC001719		0.500			D0OL6O		0.173

*Note: the compound similarity was calculated by RDKIT.