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-Selinene
	Molecular Formula	C15H24
	IUPAC Name*	(3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
	SMILES	CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C
	InChI	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1
	InChIKey	OZQAPQSEYFAMCY-QLFBSQMISA-N
	Synonyms	ALPHA-SELINENE; 473-13-2; Eudesma-3,11-diene; alpha-Selinine; 99ZHA8F274; (2R-(2alpha,4aalpha,8abeta))-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-2-(1-methylethenyl)naphthalene; (2R,4aR,8aR)-4a,8-dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene; (3R,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene; 2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene; alpha-celinene; UNII-99ZHA8F274; SELINA-3,11-DIENE; (-)-.ALPHA.-SELINENE; CHEBI:59961; DTXSID50963792; .ALPHA.-SELINENE, (-)-; Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R-(2alpha,4aalpha,8abeta))-; XS174882; C22044; Q7448480; (2R-(2.ALPHA.,4A.ALPHA.,8A.BETA.))-1,2,3,4,4A,5,6,8A-OCTAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHENYL)NAPHTHALENE; NAPHTHALENE, 1,2,3,4,4A,5,6,8A-OCTAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHENYL)-, (2R,4AR,8AR)-
	CAS	473-13-2
	PubChem CID	10856614
	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: Sesquiterpenoids Direct Parent: Eudesmane, isoeudesmane o	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:	5.2
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.536	MDCK Permeability:	0.00001790
Pgp-inhibitor:	0.207	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.929
30% Bioavailability (F30%):	0.943

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.06	Plasma Protein Binding (PPB):	95.71%
Volume Distribution (VD):	2.375	Fu:	2.79%

ADMET: Metabolism

CYP1A2-inhibitor:	0.527	CYP1A2-substrate:	0.538
CYP2C19-inhibitor:	0.343	CYP2C19-substrate:	0.904
CYP2C9-inhibitor:	0.216	CYP2C9-substrate:	0.461
CYP2D6-inhibitor:	0.061	CYP2D6-substrate:	0.768
CYP3A4-inhibitor:	0.47	CYP3A4-substrate:	0.301

ADMET: Excretion

Clearance (CL):

11.037

Half-life (T1/2):

0.141

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.279
Drug-inuced Liver Injury (DILI):	0.046	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.016	Maximum Recommended Daily Dose:	0.235
Skin Sensitization:	0.583	Carcinogencity:	0.138
Eye Corrosion:	0.967	Eye Irritation:	0.978
Respiratory Toxicity:	0.107

*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
ENC001836		1.000			D0B4RU		0.235
ENC001079		0.577			D0A2AJ		0.230
ENC002990		0.439			D04GJN		0.225
ENC001832		0.414			D0I2SD		0.225
ENC002248		0.410			D07BSQ		0.221
ENC005066		0.410			D0F1UL		0.221
ENC002124		0.410			D06AEO		0.217
ENC005497		0.410			D0SC8F		0.217
ENC003367		0.403			D07QKN		0.217
ENC003255		0.390			D04SFH		0.211

*Note: the compound similarity was calculated by RDKIT.