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-Terpinene
	Molecular Formula	C10H16
	IUPAC Name*	1-methyl-4-propan-2-ylcyclohexa-1,3-diene
	SMILES	CC1=CC=C(CC1)C(C)C
	InChI	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
	InChIKey	YHQGMYUVUMAZJR-UHFFFAOYSA-N
	Synonyms	ALPHA-TERPINENE; 99-86-5; Terpilene; p-Mentha-1,3-diene; 1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-; 1-Isopropyl-4-methyl-1,3-cyclohexadiene; alpha-Terpinen; 1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene; .alpha.-Terpinen; 1-methyl-4-propan-2-ylcyclohexa-1,3-diene; 1-isopropyl-4-methylcyclohexa-1,3-diene; FEMA No. 3558; a-terpinene; 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene; 1-Methyl-4-isopropylcyclohexadiene-1,3; alpha -Terpinene; .alpha.-Terpinene; CHEBI:10334; 1-isopropyl-4-methyl-cyclohexa-1,3-diene; 1,3-Cyclohexadiene, 1-methyl-4-isopropyl-; 1-Methyl-4-isopropyl-1,3-cyclohexadiene; I24X278AP1; CCRIS 9058; EINECS 202-795-1; alphaTerpinene; UNII-I24X278AP1; AI3-26467; .alpha.-Terpine; MFCD00001534; .ALPHA.TERPINENE; alpha-Terpinene, 85%; Epitope ID:123897; Alpha-Terpinene (~90%); DSSTox_CID_21237; DSSTox_RID_79657; DSSTox_GSID_41237; ALPHA-TERPINENE [FCC]; Alpha-terpinene alpha-terpinene; CHEMBL2251642; DTXSID9041237; FEMA 3558; ZINC967593; alpha-Terpinene, analytical standard; Tox21_301126; alpha-Terpinene, >=95.0% (GC); P-MENTHA-1,3-DIENE [FHFI]; AKOS015841730; alpha-Terpinene, >=89%, FCC, FG; HY-W020182; LMPR0102090026; CAS-99-86-5; NCGC00248299-01; NCGC00255025-01; BS-33443; CS-0039183; FT-0622940; M0317; C09898; E75753; 4-ISOPROPYL-1-METHYL-1,3-CYCLOHEXADIENE; A-Terpinene =89%, contains BHT as stabilizer; alpha-Terpinene 2000 microg/mL in Acetonitrile; EN300-6738504; Q423851; W-100014; 9MI
	CAS	99-86-5
	PubChem CID	7462
	ChEMBL ID	CHEMBL2251642

*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: Menthane 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:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.509

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.475	MDCK Permeability:	0.00002020
Pgp-inhibitor:	0.474	Pgp-substrate:	0.017
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.019
30% Bioavailability (F30%):	0.103

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.451	Plasma Protein Binding (PPB):	93.25%
Volume Distribution (VD):	2.857	Fu:	9.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.549	CYP1A2-substrate:	0.873
CYP2C19-inhibitor:	0.14	CYP2C19-substrate:	0.948
CYP2C9-inhibitor:	0.12	CYP2C9-substrate:	0.705
CYP2D6-inhibitor:	0.595	CYP2D6-substrate:	0.883
CYP3A4-inhibitor:	0.015	CYP3A4-substrate:	0.555

ADMET: Excretion

Clearance (CL):

0.877

Half-life (T1/2):

0.616

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.172
Drug-inuced Liver Injury (DILI):	0.114	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.024	Maximum Recommended Daily Dose:	0.141
Skin Sensitization:	0.815	Carcinogencity:	0.723
Eye Corrosion:	0.855	Eye Irritation:	0.987
Respiratory Toxicity:	0.159

*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
ENC002218		0.511			D06GIP		0.273
ENC000197		0.459			D0A3HB		0.220
ENC000963		0.459			D06IXT		0.197
ENC000165		0.333			D0X0RI		0.192
ENC000395		0.317			D01PJR		0.185
ENC001072		0.308			D08KVZ		0.182
ENC000339		0.308			D0YQ5L		0.179
ENC001817		0.308			D03QJL		0.177
ENC000762		0.302			D0R1QE		0.175
ENC001637		0.302			D0P4MT		0.171

*Note: the compound similarity was calculated by RDKIT.