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	Nerylacetone
	Molecular Formula	C13H22O
	IUPAC Name*	(5Z)-6,10-dimethylundeca-5,9-dien-2-one
	SMILES	CC(=CCC/C(=C\CCC(=O)C)/C)C
	InChI	InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-
	InChIKey	HNZUNIKWNYHEJJ-XFXZXTDPSA-N
	Synonyms	Nerylacetone; cis-Geranylacetone; 3879-26-3; (5Z)-6,10-dimethylundeca-5,9-dien-2-one; (Z)-Geranylacetone; (E)-geranyl acetone; (Z)-6,10-dimethylundeca-5,9-dien-2-one; KZ9PY9FK2P; 5,9-Undecadien-2-one, 6,10-dimethyl-, (Z)-; 5,9-Undecadien-2-one,6,10-dimethyl-, (5Z)-; 5,9-Undecadien-2-one, 6,10-dimethyl-, cis-; 5,9-Undecadien-2-one, 6,10-dimethyl-,(Z)-; 6,10-Dimethylundecadien-2-one; geranylaceton; Geranyl-Acetone; 6,10-dimethyl-5,9-undecadiene-2-one; 6,10-Dimethylundeca-5,9-dien-2-one; (5E)-6,10-Dimethyl-5,9-undecadien-2-one; UNII-KZ9PY9FK2P; SCHEMBL790270; FEMA 3542; 6,10-Dimethyl-Undecadien-2-one; 68228-05-7; ZINC15121415; AKOS024307561; cis-6,10-dimethyl-5,9-undecadien-2-one; trans-2,6-Dimethyl-2,6-undecadien-2-one; (E)-6,10-dimethyl-5,9- undecadien-2-one; 6,10-Dimethyl-(5E)-5,9-Undecadien-2-one; 6,10-dimethyl-5,9-undecadien-2-one, (E); (5Z)-6,10-dimethyl-undeca-5,9-dien-2-one; F73615; (5Z)-6,10-Dimethyl-5,9-undecadien-2-one #; Q67879718
	CAS	3879-26-3
	PubChem CID	1713001
	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: Monoterpenoids Direct Parent: Acyclic monoterpenoids	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:	194.31	ALogp:	3.7
HBD:	0	HBA:	1
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	0
Heavy Atoms:	14	QED Weighted:	0.562

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.589	MDCK Permeability:	0.00002040
Pgp-inhibitor:	0.802	Pgp-substrate:	0.016
Human Intestinal Absorption (HIA):	0.015	20% Bioavailability (F20%):	0.992
30% Bioavailability (F30%):	0.831

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.959	Plasma Protein Binding (PPB):	96.94%
Volume Distribution (VD):	2.34	Fu:	3.17%

ADMET: Metabolism

CYP1A2-inhibitor:	0.669	CYP1A2-substrate:	0.735
CYP2C19-inhibitor:	0.297	CYP2C19-substrate:	0.861
CYP2C9-inhibitor:	0.121	CYP2C9-substrate:	0.938
CYP2D6-inhibitor:	0.046	CYP2D6-substrate:	0.851
CYP3A4-inhibitor:	0.054	CYP3A4-substrate:	0.198

ADMET: Excretion

Clearance (CL):

11.109

Half-life (T1/2):

0.845

ADMET: Toxicity

hERG Blockers:	0.022	Human Hepatotoxicity (H-HT):	0.884
Drug-inuced Liver Injury (DILI):	0.034	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.009	Maximum Recommended Daily Dose:	0.03
Skin Sensitization:	0.862	Carcinogencity:	0.326
Eye Corrosion:	0.868	Eye Irritation:	0.976
Respiratory Toxicity:	0.016

*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
ENC001466		0.725			D09XWD		0.569
ENC001465		0.725			D05XQE		0.492
ENC001717		0.702			D03VFL		0.386
ENC002413		0.702			D0M1PQ		0.313
ENC001096		0.667			D0Q6DX		0.206
ENC001462		0.667			D06BLQ		0.206
ENC001464		0.630			D0X7XG		0.193
ENC000314		0.549			D0Q9HF		0.192
ENC001606		0.549			D0OL6O		0.189
ENC001719		0.543			D0Q7ZQ		0.187

*Note: the compound similarity was calculated by RDKIT.