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	Farnesylacetone
	Molecular Formula	C18H30O
	IUPAC Name*	(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
	SMILES	CC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C
	InChI	InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
	InChIKey	LTUMRKDLVGQMJU-IUBLYSDUSA-N
	Synonyms	1117-52-8; Farnesylacetone; Farnesyl acetone; (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one; E,E-farnesylacetone; (E,E)-farnesylacetone; 5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (5E,9E)-; 762-29-8; trans,trans-farnesylacetone; Farnesyl acetone, (5E,9E)-; (E,E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one; CHEBI:67252; 3S0G4N267H; 5,9,13-Pentadecatrien-2-one, 6,10,14-trimethyl-, (E,E)-; 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one; 5,9,13-Pentadecatriene-2-one, 6,10,14-trimethyl-; 5,9,13-PENTADECATRIEN-2-ONE, 6,10,14-TRIMETHYL-; (5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one; farnesylacetol; Famesyl acetone; UNII-3S0G4N267H; MFCD00036517; EINECS 214-246-3; trans, trans-farnesylacetone; (5E,9E)-farnesyl acetone; 2,6,10-Trimethyl-2,6,10-pentadecatrien-14-one; FEMA No. 3442; CHEMBL486207; DTXSID5061087; SCHEMBL17273769; UNII-26A08O86E6; DTXSID50883648; EINECS 212-097-9; ZINC12358879; 26A08O86E6; AS-56645; AS-70344; CS-0031615; FEMA NO. 3442, (5E,9E)-; D70272; EN300-6481226; 117F528; A894696; Q27135719; Pentadeca-5,9,13-triene-2-one, 6,10,14-trimethyl-; (5E,9E)-6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one #; 5,9,13-Pentadecatrien-2-one, 6,10,14-trimethhyl-, [E,E]; (E,E)-6,10,14-TRIMETHYL-5,9,13-PENTADECATRIEN-2-ONE
	CAS	1117-52-8
	PubChem CID	1711945
	ChEMBL ID	CHEMBL486207

*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:	262.4	ALogp:	5.6
HBD:	0	HBA:	1
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	19	QED Weighted:	0.473

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.676	MDCK Permeability:	0.00002280
Pgp-inhibitor:	0.422	Pgp-substrate:	0.066
Human Intestinal Absorption (HIA):	0.042	20% Bioavailability (F20%):	0.864
30% Bioavailability (F30%):	0.81

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.566	Plasma Protein Binding (PPB):	97.05%
Volume Distribution (VD):	2.096	Fu:	2.09%

ADMET: Metabolism

CYP1A2-inhibitor:	0.674	CYP1A2-substrate:	0.351
CYP2C19-inhibitor:	0.346	CYP2C19-substrate:	0.401
CYP2C9-inhibitor:	0.45	CYP2C9-substrate:	0.959
CYP2D6-inhibitor:	0.303	CYP2D6-substrate:	0.514
CYP3A4-inhibitor:	0.2	CYP3A4-substrate:	0.151

ADMET: Excretion

Clearance (CL):

6.106

Half-life (T1/2):

0.466

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.876
Drug-inuced Liver Injury (DILI):	0.02	AMES Toxicity:	0
Rat Oral Acute Toxicity:	0.001	Maximum Recommended Daily Dose:	0.24
Skin Sensitization:	0.95	Carcinogencity:	0.029
Eye Corrosion:	0.826	Eye Irritation:	0.906
Respiratory Toxicity:	0.009

*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
ENC001465		1.000			D09XWD		0.785
ENC001464		0.729			D05XQE		0.632
ENC001467		0.725			D03VFL		0.483
ENC001096		0.679			D01ZUA		0.266
ENC001716		0.646			D0M1PQ		0.242
ENC001717		0.621			D06BLQ		0.202
ENC001427		0.529			D0Q7ZQ		0.198
ENC003133		0.512			D0X7XG		0.190
ENC006119		0.500			D0UE9X		0.174
ENC001664		0.468			D0Q6DX		0.169

*Note: the compound similarity was calculated by RDKIT.