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	alpha-Farnesene
	Molecular Formula	C15H24
	IUPAC Name*	(3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
	SMILES	CC(=CCC/C(=C/C/C=C(\C)/C=C)/C)C
	InChI	InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+
	InChIKey	CXENHBSYCFFKJS-VDQVFBMKSA-N
	Synonyms	alpha-Farnesene; 502-61-4; Farnesene; .alpha.-Farnesene; (3E,6E)-3,7,11-trimethyldodeca-1,3,6,10-tetraene; 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (3E,6E)-; (3E,6E)-alpha-Farnesene; (E)-alpha-Farnesene; (E,E)-alpha-farnesene; trans-.alpha.-Farnesene; 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (E,E)-; 3,7,11-Trimethyl-1,3,6,10-dodecatetraene; (E,E)-.alpha.-Farnesene; trans,trans-.alpha.-Farnesene; CHEBI:10280; 2,6,10-Trimethyldodeca-2,6,9,11-tetraene; 7E1785CZ0H; (3E,6E)-3,7,11-Trimethyl-1,3,6,10-dodecatetraene; a-farnesene; trans-2,6,10-Trimethyl-2,6,9,11-dodecatetraene; trans-3,7,11-Trimethyl-1,3,6,10-dodecatetraene; trans,trans-alpha-farnesene; alpha-Farnesene (natural); UNII-7E1785CZ0H; Sesquicitronellene; I+/--farnesene; EINECS 207-948-6; FARNESENE-; .alpha.-E,E-Farnesene; .alpha.-trans-Farnesene; farnesene (e,e-alpha-); .alpha.-Farnesene isomer; DSSTox_CID_27202; DSSTox_RID_82197; DSSTox_GSID_47202; 1,3,6,10-Farnesatetraene; .alpha.-trans,trans-Farnesene; .alpha.-Farnesene, (E,E)-; .alpha.-Farnesene (isomer 1); (3E,6E)- .alpha.-Farnesene; .ALPHA.-FARNESENE [MI]; CHEMBL3182226; DTXSID4047202; CHEBI:39236; ZINC1531529; Tox21_303626; HY-14620A; MFCD00036650; (3E,6E)-.ALPHA.-FARNESENE; NCGC00256793-01; CAS-502-61-4; HY-14620; CS-0003479; CS-0514480; 3,7,11-Trimethyl-dodeca-1,3,6,10-tetraene; C09665; 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-; A828033; FEMA NO. 3839, (3E,6E)-.ALPHA.-; Q419814; 2,6,10-Trimethyl-2,6,9,11-dodecatetraene, trans-; (3E,6E)-3,7,11-trimethyl-dodeca-1,3,6,10-tetraene; (3E,6E)-3,7,11-Trimethyl-1,3,6,10-dodecatetraene #; 3,7,11-Trimethyl-1,3,6,10-dodecatetraene, (trans,trans)-
	CAS	502-61-4
	PubChem CID	5281516
	ChEMBL ID	CHEMBL3182226

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	204.35	ALogp:	6.1
HBD:	0	HBA:	0
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	0.0	Aromatic Rings:	0
Heavy Atoms:	15	QED Weighted:	0.396

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.576	MDCK Permeability:	0.00002540
Pgp-inhibitor:	0.102	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.082
30% Bioavailability (F30%):	0.037

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.774	Plasma Protein Binding (PPB):	98.74%
Volume Distribution (VD):	3.65	Fu:	1.94%

ADMET: Metabolism

CYP1A2-inhibitor:	0.881	CYP1A2-substrate:	0.484
CYP2C19-inhibitor:	0.472	CYP2C19-substrate:	0.832
CYP2C9-inhibitor:	0.402	CYP2C9-substrate:	0.955
CYP2D6-inhibitor:	0.434	CYP2D6-substrate:	0.697
CYP3A4-inhibitor:	0.242	CYP3A4-substrate:	0.236

ADMET: Excretion

Clearance (CL):

8.891

Half-life (T1/2):

0.477

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.69
Drug-inuced Liver Injury (DILI):	0.015	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.01	Maximum Recommended Daily Dose:	0.649
Skin Sensitization:	0.953	Carcinogencity:	0.181
Eye Corrosion:	0.968	Eye Irritation:	0.986
Respiratory Toxicity:	0.418

*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
ENC001664		1.000			D05XQE		0.429
ENC001566		0.729			D09XWD		0.400
ENC001568		0.610			D03VFL		0.326
ENC001467		0.540			D0M1PQ		0.294
ENC001717		0.537			D06BLQ		0.200
ENC001096		0.537			D0H6VY		0.188
ENC000314		0.519			D03ZFG		0.183
ENC001649		0.500			D0S7WX		0.183
ENC001718		0.500			D0X7XG		0.168
ENC001716		0.500			D02DGU		0.165

*Note: the compound similarity was calculated by RDKIT.