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-Tetramethyl-2-hexadecen-1-OL
	Molecular Formula	C20H40O
	IUPAC Name*	(E)-3,7,11,15-tetramethylhexadec-2-en-1-ol
	SMILES	CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C
	InChI	InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+
	InChIKey	BOTWFXYSPFMFNR-HMMYKYKNSA-N
	Synonyms	Phytol; 3,7,11,15-TETRAMETHYL-2-HEXADECEN-1-OL; 7541-49-3; 3,7,11,15-Tetramethylhexadec-2-en-1-ol; 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-; (E)-3,7,11,15-tetramethylhexadec-2-en-1-ol; MFCD00151280; AI3-36488; Phytol, >=97%, FG; (2E)-3,7,11,15-tetramethylhexadec-2-en-1-ol; 3,7,11,15-teramethyl-2-hexadecene-1-ol-, (2E,7R,11R)-; 3,7,11,15-Tetramethyl-2-hexadecen-1-ol-, (2E,7R,11R)-; CHEMBL390773; AMY21944; s5121; AKOS008965402; CCG-267435; 253686-88-3; AS-47652; LS-14831; CS-0161167; 2-hexadecen-1-ol, 3,7,11,15-tetramethyl; EN300-16645; F14923; EN300-7399953; (2E)-3,7,11,15-Tetramethyl-2-hexadecen-1-ol; (E)-3,7,11,15-Tetramethyl-2-hexadecene-1-ol; Phytol 3,7,11,15-Tetramethyl-2-hexadecen-1-ol; W-108070; Z56347285; 3,7,11,15-Tetramethyl-2-hexadecen-1-ol (mixture of isomers); 4305EBEF-F02F-4CB0-985E-89469C273922
	CAS	7541-49-3
	PubChem CID	5366244
	ChEMBL ID	CHEMBL390773

*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:	296.5	ALogp:	8.2
HBD:	1	HBA:	1
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	20.2	Aromatic Rings:	0
Heavy Atoms:	21	QED Weighted:	0.393

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.389	MDCK Permeability:	0.00001100
Pgp-inhibitor:	0.027	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.605
30% Bioavailability (F30%):	0.925

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.399	Plasma Protein Binding (PPB):	98.55%
Volume Distribution (VD):	2.46	Fu:	2.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.348	CYP1A2-substrate:	0.19
CYP2C19-inhibitor:	0.327	CYP2C19-substrate:	0.097
CYP2C9-inhibitor:	0.444	CYP2C9-substrate:	0.947
CYP2D6-inhibitor:	0.113	CYP2D6-substrate:	0.047
CYP3A4-inhibitor:	0.182	CYP3A4-substrate:	0.122

ADMET: Excretion

Clearance (CL):

6.197

Half-life (T1/2):

0.147

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.038
Drug-inuced Liver Injury (DILI):	0.037	AMES Toxicity:	0.001
Rat Oral Acute Toxicity:	0.008	Maximum Recommended Daily Dose:	0.154
Skin Sensitization:	0.969	Carcinogencity:	0.023
Eye Corrosion:	0.846	Eye Irritation:	0.932
Respiratory Toxicity:	0.06

*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
ENC001818		0.743			D00FSV		0.558
ENC001412		0.743			D05XQE		0.258
ENC000766		0.689			D0ZI4H		0.225
ENC000538		0.683			D0D9NY		0.224
ENC000354		0.682			D03LGY		0.222
ENC000902		0.667			D0X4FM		0.211
ENC000537		0.639			D05QNO		0.207
ENC000441		0.632			D03JSJ		0.205
ENC001286		0.612			D0N3NO		0.202
ENC000627		0.606			D0T9TJ		0.202

*Note: the compound similarity was calculated by RDKIT.