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-Pinene
	Molecular Formula	C10H16
	IUPAC Name*	6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
	SMILES	CC1(C2CCC(=C)C1C2)C
	InChI	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
	InChIKey	WTARULDDTDQWMU-UHFFFAOYSA-N
	Synonyms	BETA-PINENE; 127-91-3; Pseudopinene; Nopinene; 2(10)-Pinene; 6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane; .beta.-Pinene; 6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane; Terbenthene; Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-; Nopinen; (-)-.beta.-Pinene; PINENE, BETA; ss-Pinene; 25719-60-2; Pin-2(10)-ene; Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-; CHEBI:50025; NSC21447; NSC59190; 2(10)-Pinene, (1S,5S)-(-)-; 6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptane; B-pinene; 2,6-Trimethylbicyclo[3.1.1]hept-2-ene; Bicyclo[3.1.1]heptane,6-dimethyl-2-methylene-; (1S)-(-)-.beta.-Pinene; beta pinene; NSC-21447; NSC-59190; NSC-406265; L-.beta.-Pinene; Tributyl-tinhydroxide; beta-Pinene (pure); laevo-.beta.-Pinene; Beta Pinene 95 PF; Beta Pinene T 85%; Beta Pinene T 95%; Beta Pinene PF 85%; Beta Pinene PF 95%; DSSTox_CID_7049; DSSTox_RID_78293; DSSTox_GSID_27049; CHEMBL501351; .beta.-Pinene-(1S)-(-); DTXSID7027049; Tox21_200029; (1r)-(+)-pin-2(10)-ene; MFCD00063635; NSC406265; AKOS004119987; AKOS016843693; DB15574; NCGC00248498-01; NCGC00257583-01; CAS-127-91-3; LS-13836; beta-Pinene 1000 microg/mL in Isopropanol; DB-041877; DB-065374; FT-0604382; FT-0622936; FT-0637924; P0441; EN300-95729; C09882; 064A767; Q300928; 6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane-, (S)-
	CAS	127-91-3
	PubChem CID	14896
	ChEMBL ID	CHEMBL501351

*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:	136.23	ALogp:	3.1
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	3
Heavy Atoms:	10	QED Weighted:	0.444

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.46	MDCK Permeability:	0.00002050
Pgp-inhibitor:	0.001	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.041
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.986	Plasma Protein Binding (PPB):	64.33%
Volume Distribution (VD):	1.091	Fu:	25.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.296	CYP1A2-substrate:	0.352
CYP2C19-inhibitor:	0.163	CYP2C19-substrate:	0.825
CYP2C9-inhibitor:	0.321	CYP2C9-substrate:	0.794
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.859
CYP3A4-inhibitor:	0.026	CYP3A4-substrate:	0.252

ADMET: Excretion

Clearance (CL):

10.097

Half-life (T1/2):

0.107

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.109
Drug-inuced Liver Injury (DILI):	0.051	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.028	Maximum Recommended Daily Dose:	0.714
Skin Sensitization:	0.068	Carcinogencity:	0.042
Eye Corrosion:	0.838	Eye Irritation:	0.982
Respiratory Toxicity:	0.933

*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
ENC000613		0.636			D0V8HA		0.283
ENC002084		0.474			D0H1QY		0.273
ENC000151		0.421			D04VIS		0.218
ENC000153		0.421			D0D2VS		0.205
ENC003109		0.388			D0A2AJ		0.203
ENC002110		0.388			D04DJN		0.194
ENC001814		0.366			D04CSZ		0.191
ENC005520		0.366			D07QKN		0.180
ENC003084		0.360			D0K0EK		0.178
ENC001079		0.360			D06XMU		0.178

*Note: the compound similarity was calculated by RDKIT.