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	trans-alpha-Bergamotene
	Molecular Formula	C15H24
	IUPAC Name*	(1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene
	SMILES	CC1=CC[C@H]2C[C@@H]1[C@]2(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/t13-,14-,15+/m0/s1
	InChIKey	YMBFCQPIMVLNIU-SOUVJXGZSA-N
	Synonyms	trans-alpha-Bergamotene; 13474-59-4; (-)-exo-alpha-bergamotene; (-)-trans-alpha-bergamotene; (1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)bicyclo[3.1.1]hept-2-ene; 599TK2712C; 2-Norpinene, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, trans-(-); (1S,5S,6R)-2,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-2-ene; (E)-alpha-bergamotene; cis-.alpha.-Bergamotene; .alpha.-trans-Bergamotene; alpha-Bergamotene, (E)-(-)-; UNII-599TK2712C; exo-alpha-bergamotene; trans-.alpha.-Bergamotene; (E)-(-)-alpha-bergamotene; bergamotene (Z,.alpha.,cis); FEMA NO. 4960; (-)-alphalpha-trans-Bergamotene; CHEBI:62756; .alpha.-trans-.beta.-Bergamotene; DTXSID901017570; .ALPHA.BERGAMOTENE, TRANS-; ZINC59587970; (-)-EXO-.ALPHA.-BERGAMOTENE; (1S,5S,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene; (-)-TRANS-.ALPHA.-BERGAMOTENE; .ALPHA.-BERGAMOTENE, (-)-TRANS-; .ALPHA.-BERGAMOTENE, (E)-(-)-; C20811; Q27132147; BICYCLO(3.1.1)HEPT-2-ENE, 2,6-DIMETHYL-6-(4-METHYL-3-PENTEN-1-YL)-, (1S,5S,6R)-; BICYCLO(3.1.1)HEPT-2-ENE, 2,6-DIMETHYL-6-(4-METHYL-3-PENTENYL)-, (1S-(1.ALPHA.,5.ALPHA.,6.ALPHA.))-
	CAS	13474-59-4
	PubChem CID	6429302
	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:	-4.507	MDCK Permeability:	0.00002030
Pgp-inhibitor:	0.052	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.93
30% Bioavailability (F30%):	0.966

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.118	Plasma Protein Binding (PPB):	94.77%
Volume Distribution (VD):	3.632	Fu:	3.32%

ADMET: Metabolism

CYP1A2-inhibitor:	0.898	CYP1A2-substrate:	0.286
CYP2C19-inhibitor:	0.687	CYP2C19-substrate:	0.857
CYP2C9-inhibitor:	0.52	CYP2C9-substrate:	0.825
CYP2D6-inhibitor:	0.049	CYP2D6-substrate:	0.457
CYP3A4-inhibitor:	0.371	CYP3A4-substrate:	0.227

ADMET: Excretion

Clearance (CL):

11.566

Half-life (T1/2):

0.115

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.713
Drug-inuced Liver Injury (DILI):	0.025	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.009	Maximum Recommended Daily Dose:	0.043
Skin Sensitization:	0.738	Carcinogencity:	0.032
Eye Corrosion:	0.96	Eye Irritation:	0.984
Respiratory Toxicity:	0.064

*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
ENC000770		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.