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	beta-Selinene
	Molecular Formula	C15H24
	IUPAC Name*	(3R,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
	SMILES	CC(=C)[C@@H]1CC[C@]2(CCCC(=C)[C@@H]2C1)C
	InChI	InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1
	InChIKey	YOVSPTNQHMDJAG-QLFBSQMISA-N
	Synonyms	BETA-SELINENE; (+)-beta-Selinene; beta-Eudesmene; .beta.-Selinene; CHEBI:10443; 17066-67-0; Eudesma-4(14),11-diene; (4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene; [4aR-(4aalpha,7alpha,8abeta)]-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene; Naphthalene, decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-, [4aR-(4a.alpha.,7.alpha.,8a.beta.)]-; .beta.-Eudesmene; (4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene eudesma-4(14),11-diene; (+)-.beta.-Selinene; C09723; CHEMBL2287242; DTXSID201020829; 7-Isopropenyl-4a-methyl-1-methylenedecahydronaphthalene-, (4aR-(4a.alpha.,7.alpha.,8a.beta.))-; ZINC8234293; LMPR0103190014; Q27108640; (4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)-decahydronaphthalene; (4aR,7R,8aS)-4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene; (4ar,7r,8as)-decahydro-4a-methyl-1-methylene-7-(1-methylethenyl)-naphthalene
	CAS	17066-67-0
	PubChem CID	442393
	ChEMBL ID	CHEMBL2287242

*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:	5.4
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:	-4.633	MDCK Permeability:	0.00001480
Pgp-inhibitor:	0.269	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.881
30% Bioavailability (F30%):	0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.132	Plasma Protein Binding (PPB):	89.73%
Volume Distribution (VD):	1.849	Fu:	7.57%

ADMET: Metabolism

CYP1A2-inhibitor:	0.471	CYP1A2-substrate:	0.722
CYP2C19-inhibitor:	0.336	CYP2C19-substrate:	0.853
CYP2C9-inhibitor:	0.29	CYP2C9-substrate:	0.538
CYP2D6-inhibitor:	0.056	CYP2D6-substrate:	0.9
CYP3A4-inhibitor:	0.343	CYP3A4-substrate:	0.267

ADMET: Excretion

Clearance (CL):

3.639

Half-life (T1/2):

0.172

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.109
Drug-inuced Liver Injury (DILI):	0.201	AMES Toxicity:	0.024
Rat Oral Acute Toxicity:	0.015	Maximum Recommended Daily Dose:	0.74
Skin Sensitization:	0.274	Carcinogencity:	0.123
Eye Corrosion:	0.965	Eye Irritation:	0.985
Respiratory Toxicity:	0.186

*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
ENC002073		0.577			D0I2SD		0.225
ENC000332		0.577			D07BSQ		0.221
ENC001836		0.577			D0F1UL		0.221
ENC001816		0.429			D0T2PL		0.218
ENC001295		0.414			D05BTM		0.218
ENC002249		0.410			D08SVH		0.218
ENC001815		0.390			D0G5CF		0.218
ENC005497		0.387			D0SC8F		0.217
ENC005066		0.387			D01QUS		0.216
ENC002124		0.387			D0K5WS		0.214

*Note: the compound similarity was calculated by RDKIT.