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-Bergamotene
	Molecular Formula	C15H24
	IUPAC Name*	2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
	SMILES	CC1=CCC2CC1C2(C)CCC=C(C)C
	InChI	InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3
	InChIKey	YMBFCQPIMVLNIU-UHFFFAOYSA-N
	Synonyms	alpha-Bergamotene; 17699-05-7; 2,6-Dimethyl-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]hept-2-ene; alpha-trans-Bergamotene; Bicyclo[3.1.1]hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-; 2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene; 2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-; 2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene; Bicyclo(3.1.1)hept-2-ene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-; .alpha.-trans-Bergamotene; 2,6-Dimethyl-6-(4-methyl-3-pentenyl)bicyclo(3.1.1)hept-2-ene; EINECS 241-702-9; .alpha.-Bergamotene; 2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl); ALPHA-BERGAM0TENE; CHEBI:62755; DTXSID90864411; FT-0622209; C17088; Q27132146; 2,6-Dimethyl-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]hept-2-ene #; (E)-2,6-Dimethyl-6-[4-methyl-3-pentenyl]bicyclo[3.1.1]hepta-2-ene; (Z)-2,6-Dimethyl-6-[4-methyl-3-pentenyl]bicyclo[3.1.1]hepta-2-ene; 2,6-Dimethyl-6-(4-methyl-3-penten-1-yl)bicyclo[3.1.1]hept-2-ene
	CAS	17699-05-7
	PubChem CID	86608
	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: 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:	204.35	ALogp:	4.8
HBD:	0	HBA:	0
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	3
Heavy Atoms:	15	QED Weighted:	0.557

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.397	MDCK Permeability:	0.00001170
Pgp-inhibitor:	0.034	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.869
30% Bioavailability (F30%):	0.913

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.522	Plasma Protein Binding (PPB):	96.06%
Volume Distribution (VD):	4.388	Fu:	3.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.672	CYP1A2-substrate:	0.423
CYP2C19-inhibitor:	0.403	CYP2C19-substrate:	0.868
CYP2C9-inhibitor:	0.402	CYP2C9-substrate:	0.704
CYP2D6-inhibitor:	0.031	CYP2D6-substrate:	0.534
CYP3A4-inhibitor:	0.254	CYP3A4-substrate:	0.24

ADMET: Excretion

Clearance (CL):

20.214

Half-life (T1/2):

0.064

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.732
Drug-inuced Liver Injury (DILI):	0.026	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.013	Maximum Recommended Daily Dose:	0.082
Skin Sensitization:	0.565	Carcinogencity:	0.102
Eye Corrosion:	0.502	Eye Irritation:	0.949
Respiratory Toxicity:	0.147

*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
ENC001827		1.000			D0M1PQ		0.288
ENC000153		0.478			D0W6DG		0.253
ENC002844		0.464			D03VFL		0.240
ENC002301		0.381			D0X7XG		0.207
ENC001455		0.377			D0V8HA		0.197
ENC001981		0.367			D0S7WX		0.195
ENC000830		0.367			D05XQE		0.174
ENC001484		0.344			D0E9KA		0.171
ENC003799		0.341			D0A2AJ		0.167
ENC001812		0.333			D0P1FO		0.167

*Note: the compound similarity was calculated by RDKIT.