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	3,7,11,15-Tetramethylhexadec-2-EN-1-YL acetate
	Molecular Formula	C22H42O2
	IUPAC Name*	[(E)-3,7,11,15-tetramethylhexadec-2-enyl] acetate
	SMILES	CC(C)CCCC(C)CCCC(C)CCC/C(=C/COC(=O)C)/C
	InChI	InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+
	InChIKey	JIGCTXHIECXYRJ-LTGZKZEYSA-N
	Synonyms	Phytyl acetate; Phytol acetate; Acetic Acid 3,7,11,15-Tetramethyl-2-hexadecenyl Ester; 3,7,11,15-TETRAMETHYLHEXADEC-2-EN-1-YL ACETATE; Phytol, acetate; SCHEMBL215081; (R-(R,R-(E)))-3,7,11,15-Tetramethylhexadec-2-enyl acetate; [(E)-3,7,11,15-tetramethylhexadec-2-enyl] acetate; CHEMBL593049; CHEBI:180024; CS-0339787; P1675; J-000678; Q67880053; (2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl acetate; 3,7,11,15-Tetramethyl-acetate(2E)-2-hexadecen-1-ol; Acetic acid 3,7,11,15-tetramethyl-hexadec-2-enyl ester; 3,7,11,15-Tetramethyl-2-hexadecenyl Acetate (cis- and trans- mixture); Acetic Acid 3,7,11,15-Tetramethyl-2-hexadecenyl Ester (cis- and trans- mixture)
	CAS	10236-16-5
	PubChem CID	6428538
	ChEMBL ID	CHEMBL593049

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Diterpenoids Direct Parent: Acyclic diterpenoids	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:	338.6	ALogp:	8.8
HBD:	0	HBA:	2
Rotatable Bonds:	15	Lipinski's rule of five:	Rejected
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	24	QED Weighted:	0.255

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.574	MDCK Permeability:	0.00001280
Pgp-inhibitor:	0.651	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.967
30% Bioavailability (F30%):	0.956

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.638	Plasma Protein Binding (PPB):	99.20%
Volume Distribution (VD):	1.641	Fu:	2.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.305	CYP1A2-substrate:	0.176
CYP2C19-inhibitor:	0.355	CYP2C19-substrate:	0.188
CYP2C9-inhibitor:	0.403	CYP2C9-substrate:	0.896
CYP2D6-inhibitor:	0.171	CYP2D6-substrate:	0.038
CYP3A4-inhibitor:	0.298	CYP3A4-substrate:	0.164

ADMET: Excretion

Clearance (CL):

4.319

Half-life (T1/2):

0.114

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.034
Drug-inuced Liver Injury (DILI):	0.261	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.006	Maximum Recommended Daily Dose:	0.029
Skin Sensitization:	0.964	Carcinogencity:	0.031
Eye Corrosion:	0.808	Eye Irritation:	0.862
Respiratory Toxicity:	0.164

*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
ENC001412		1.000			D00FSV		0.515
ENC001722		0.743			D0ZI4H		0.241
ENC001286		0.611			D0X4FM		0.239
ENC000766		0.609			D09XWD		0.238
ENC000354		0.608			D0D9NY		0.231
ENC000538		0.606			D03LGY		0.229
ENC000441		0.587			D03JSJ		0.229
ENC000537		0.565			D0G2KD		0.221
ENC000627		0.564			D0T9TJ		0.216
ENC001798		0.548			D0AY9Q		0.216

*Note: the compound similarity was calculated by RDKIT.