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	Geranyllinalool
	Molecular Formula	C20H34O
	IUPAC Name*	(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol
	SMILES	CC(=CCC/C(=C/CC/C(=C/CCC(C)(C=C)O)/C)/C)C
	InChI	InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+
	InChIKey	IQDXAJNQKSIPGB-HQSZAHFGSA-N
	Synonyms	Geranyllinalool; Geranyl linalool; 1113-21-9; 3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol; 3,7,11,15-Tetramethylhexadeca-1,6,10,14-tetraen-3-ol; (E,E)-geranyllinalool; (6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-ol; 1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (6E,10E)-; (6E,10E)-geranyllinalool; (E,E)-3,7,11,15-Tetramethylhexadeca-1,6,10,14-tetraen-3-ol; VV41XXJ67L; 1,6,10,14-Hexadecatetraen-3-ol, 3,7,11,15-tetramethyl-, (E,E)-; EINECS 214-201-8; UNII-VV41XXJ67L; vanillinazine; Geranyl linallol; Geranyl-linalool; Linalool, geranyl-; E,E-3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol; SCHEMBL249658; (+/-)-GERANYLLINALOOL; (E,E)-GERANYL LINALOOL; CHEBI:74299; DTXSID70883645; BCP05146; (6E,10E)-3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol; GERANYL LINALOOL, (+/-)-; MFCD00059363; AKOS015901111; BCP9000724; CS-W012189; DS-14927; Geranyllinalool, technical, >=95% (GC); G0221; C20681; D78106; A802342; SR-01000944850; J-002558; SR-01000944850-1; Q27144589; (6e,6e)-3,7,11,15-tetramethyl-1,6,10,14-hexadecatetraen-3-ol; (6E,10E)-3,7,11,15-Tetramethyl-1,6,10,14-hexadecatetraen-3-ol #
	CAS	1113-21-9
	PubChem CID	5365872
	ChEMBL ID	NA

*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:	290.5	ALogp:	6.4
HBD:	1	HBA:	1
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	20.2	Aromatic Rings:	0
Heavy Atoms:	21	QED Weighted:	0.478

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.624	MDCK Permeability:	0.00001840
Pgp-inhibitor:	0.408	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.016	20% Bioavailability (F20%):	0.081
30% Bioavailability (F30%):	0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.14	Plasma Protein Binding (PPB):	97.57%
Volume Distribution (VD):	1.699	Fu:	2.56%

ADMET: Metabolism

CYP1A2-inhibitor:	0.352	CYP1A2-substrate:	0.176
CYP2C19-inhibitor:	0.515	CYP2C19-substrate:	0.845
CYP2C9-inhibitor:	0.509	CYP2C9-substrate:	0.945
CYP2D6-inhibitor:	0.739	CYP2D6-substrate:	0.086
CYP3A4-inhibitor:	0.896	CYP3A4-substrate:	0.196

ADMET: Excretion

Clearance (CL):

5.726

Half-life (T1/2):

0.188

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.216
Drug-inuced Liver Injury (DILI):	0.007	AMES Toxicity:	0.001
Rat Oral Acute Toxicity:	0.001	Maximum Recommended Daily Dose:	0.147
Skin Sensitization:	0.959	Carcinogencity:	0.022
Eye Corrosion:	0.251	Eye Irritation:	0.935
Respiratory Toxicity:	0.007

*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
ENC001606		0.750			D05XQE		0.568
ENC000314		0.750			D09XWD		0.551
ENC001096		0.650			D03VFL		0.473
ENC001462		0.650			D01ZUA		0.231
ENC001466		0.646			D0M1PQ		0.224
ENC001465		0.646			D06BLQ		0.184
ENC001464		0.574			D07PCI		0.167
ENC002413		0.571			D0X7XG		0.165
ENC001717		0.571			D0S7WX		0.165
ENC001467		0.525			D0UE9X		0.165

*Note: the compound similarity was calculated by RDKIT.