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	Nopyl acetate
	Molecular Formula	C13H20O2
	IUPAC Name*	2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl acetate
	SMILES	CC(=O)OCCC1=CCC2CC1C2(C)C
	InChI	InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3
	InChIKey	AWNOGHRWORTNEI-UHFFFAOYSA-N
	Synonyms	Nopyl acetate; 128-51-8; Nopol acetate; Citroviol; Lignyl acetate; Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-, acetate; Nopyl acetate, (-)-; 2-Pinene-10-methyl acetate; 6, acetate; 6,6-Dimethylbicyclo(3.1.1)-2-heptene-2-ethyl acetate; 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl acetate; 2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl acetate; 6,6-Dimethyl-2-norpinene-2-ethanol, acetate; WLN: L46 EUTJ C1 C1 E2OV1; 6165-23-7; Bicyclo[3.1.1]hept-2-ene-2-ethanol, 6,6-dimethyl-, 2-acetate; 2-Norpinene-2-ethanol,6-dimethyl-, acetate; 6,6-Dimethylbicyclo[3.1.1]-2-heptene-2-ethyl acetate; Bicyclo[3.1.1]hept-2-ene-2-ethanol,6-dimethyl-, acetate; Nopylacetate; 2-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}ethyl acetate; NSC-1286; 2-(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)ethyl acetate; NSC-404963; SCHEMBL132597; CHEMBL257347; DTXSID70977235; NSC1286; NSC404963; STL570065; AKOS030513519; 6,6- Dimethylbicyclo-(3,1,1)- 2-heptene-2 ethylacetate; 2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethyl acetate #
	CAS	128-51-8
	PubChem CID	101604
	ChEMBL ID	CHEMBL257347

*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: Bicyclic 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:	208.3	ALogp:	2.6
HBD:	0	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	3
Heavy Atoms:	15	QED Weighted:	0.522

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.403	MDCK Permeability:	0.00002760
Pgp-inhibitor:	0.004	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.662
30% Bioavailability (F30%):	0.531

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.986	Plasma Protein Binding (PPB):	49.24%
Volume Distribution (VD):	1.079	Fu:	49.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.348	CYP1A2-substrate:	0.102
CYP2C19-inhibitor:	0.335	CYP2C19-substrate:	0.571
CYP2C9-inhibitor:	0.315	CYP2C9-substrate:	0.58
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.485
CYP3A4-inhibitor:	0.104	CYP3A4-substrate:	0.244

ADMET: Excretion

Clearance (CL):

7.157

Half-life (T1/2):

0.14

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.041
Drug-inuced Liver Injury (DILI):	0.159	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.011	Maximum Recommended Daily Dose:	0.428
Skin Sensitization:	0.08	Carcinogencity:	0.359
Eye Corrosion:	0.425	Eye Irritation:	0.939
Respiratory Toxicity:	0.846

*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
ENC000153		0.478			D0Q9HF		0.294
ENC003152		0.386			D02CNR		0.229
ENC000770		0.367			D02CJX		0.221
ENC001827		0.367			D05VQI		0.215
ENC004750		0.350			D0X4RS		0.212
ENC005458		0.338			D05MPX		0.209
ENC000613		0.333			D0B4RU		0.207
ENC001811		0.310			D0H1QY		0.207
ENC000482		0.308			D09WYX		0.206
ENC000603		0.306			D01ZOG		0.200

*Note: the compound similarity was calculated by RDKIT.