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-PINENE
	Molecular Formula	C10H16
	IUPAC Name*	2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
	SMILES	CC1=CCC2CC1C2(C)C
	InChI	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
	InChIKey	GRWFGVWFFZKLTI-UHFFFAOYSA-N
	Synonyms	ALPHA-PINENE; 80-56-8; 2-Pinene; Acintene A; .alpha.-Pinene; 2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene; pin-2(3)-ene; Sylvapine A; (+/-)-2-Pinene; Pinene isomer; (+/-)-alpha-Pinene; 4,6,6-trimethylbicyclo[3.1.1]hept-3-ene; Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-; PINENE, ALPHA; alfa-Pinene; CHEBI:36740; NSC-7727; NSC94522; NSC94523; NCGC00090682-01; NSC 7727; DSSTox_CID_6501; DSSTox_RID_78126; DSSTox_GSID_26501; 2,6,6-Trimethylbicyclo(3.1.1)-2-hept-2-ene; 1S-.alpha.-Pinene; Leavo-95; CAS-80-56-8; DL-ALPHA-PINENE; 4,6,6-Trimethylbicyklo(3,1,1)hept-3-en; (1S)-(-)-alpha-Pinene; PC-500(TERPENE); alphapinene; alpha pinene; an alpha-pinene; Cyclic dexadiene; alpha -pinene; alpha.-pinene; PC-500; Acitene A; Alpha Pinene PF; (-)alpha-pinene; Pinene, .alpha.; pin-2-ene; alpha [D] Pinene; alpha [L] Pinene; (+-)-alpha-pinene; 1R-.alpha.-Pinene; 2,6,6-trimethyl-bicyclo[3.1.1]hept-2-ene; (R)-.alpha.-Pinene; (+-)-2-pinene; (-)-?-Pinene; (1R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene; (1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene; PINENE, ALPHA (D); PINENE, ALPHA (L); (.+/-.)-.alpha.-Pinene; CHEMBL442565; DTXSID4026501; NSC7727; alpha-Pinene (+/-)-alpha-Pinene; AMY22338; Tox21_110996; Tox21_200108; Tox21_303385; MFCD00001339; NSC-94522; NSC-94523; PC 500; AKOS000121239; AB86235; AB86464; AB93066; DB15573; UN 2368; NCGC00090682-02; NCGC00257379-01; NCGC00257662-01; 25766-18-1; LS-13835; 2,6-Trimethylbicyclo[3.1.1]-2-heptene; DB-017892; 2,6,6-Trimethylbicyclo[3.1.1]-2-heptene; alpha-Pinene 1000 microg/mL in Isopropanol; Bicyclo[3.1.1]hept-2-ene,6,6-trimethyl-; FT-0604379; FT-0604414; FT-0622197; FT-0698080; 2,6-Trimethylbicyclo[3.1.1]-2-hept-2-ene; EN300-21685; 2,6,6-Trimethyl bicyclo-(3,1,1)-2 heptene; C09880; A839247; Q-201582; (3Z)-5-METHYL-1H-INDOLE-2,3-DIONE3-OXIME; Q27104380; Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (.+/-.)-; (+/-)-2-Pinene, 2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene, alpha-Pinene
	CAS	80-56-8
	PubChem CID	6654
	ChEMBL ID	CHEMBL442565

*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:	2.8
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:	-4.303	MDCK Permeability:	0.00001830
Pgp-inhibitor:	0	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.102
30% Bioavailability (F30%):	0.102

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.896	Plasma Protein Binding (PPB):	86.34%
Volume Distribution (VD):	1.73	Fu:	12.59%

ADMET: Metabolism

CYP1A2-inhibitor:	0.469	CYP1A2-substrate:	0.368
CYP2C19-inhibitor:	0.267	CYP2C19-substrate:	0.867
CYP2C9-inhibitor:	0.312	CYP2C9-substrate:	0.846
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.786
CYP3A4-inhibitor:	0.045	CYP3A4-substrate:	0.263

ADMET: Excretion

Clearance (CL):

15.022

Half-life (T1/2):

0.114

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.196
Drug-inuced Liver Injury (DILI):	0.023	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.021	Maximum Recommended Daily Dose:	0.42
Skin Sensitization:	0.158	Carcinogencity:	0.056
Eye Corrosion:	0.955	Eye Irritation:	0.985
Respiratory Toxicity:	0.825

*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		0.478			D0V8HA		0.255
ENC000830		0.478			D0H1QY		0.244
ENC000770		0.478			D0A2AJ		0.203
ENC001898		0.436			D05VQI		0.188
ENC000613		0.421			D0K7LU		0.188
ENC000574		0.421			D0B4RU		0.182
ENC000482		0.421			D0K0EK		0.178
ENC002084		0.400			D0G6AB		0.171
ENC001831		0.360			D0P1FO		0.167
ENC000520		0.350			D04CSZ		0.167

*Note: the compound similarity was calculated by RDKIT.