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	Terpinolene
	Molecular Formula	C10H16
	IUPAC Name*	1-methyl-4-propan-2-ylidenecyclohexene
	SMILES	CC1=CCC(=C(C)C)CC1
	InChI	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
	InChIKey	MOYAFQVGZZPNRA-UHFFFAOYSA-N
	Synonyms	TERPINOLENE; 586-62-9; Isoterpinene; Terpinolen; alpha-Terpinolene; p-Mentha-1,4(8)-diene; 4-Isopropylidene-1-methylcyclohexene; 1,4(8)-p-Menthadiene; Nofmer TP; Cyclohexene, 1-methyl-4-(1-methylethylidene)-; Tereben; p-Menth-1,4(8)-diene; 1,4(8)-Terpadiene; 1-Methyl-4-(1-methylethylidene)cyclohexene; 1-Methyl-4-isopropylidene-1-cyclohexene; FEMA No. 3046; 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene; 1-methyl-4-propan-2-ylidenecyclohexene; p-Meth-1-en-8-yl-formate; 4-isopropylidene-1-methyl-cyclohexene; 1-Methyl-4-(1-methylethylidene)-1-cyclohexene; .gamma.-Terpinolene; delta-Terpinene; 1-methyl-4-(propan-2-ylidene)cyclohexene; CHEBI:9457; N9830X5KSL; Cyclohexene, 3-methyl-6-(1-methylethylidene)- (9CI); 1-methyl-4-(propan-2-ylidene)cyclohexene p-mentha-1,4(8)-diene; FEMA Number 3046; HSDB 5702; EINECS 209-578-0; UN2541; 1-METHYL-4-PROPAN-2-YLIDENE-CYCLOHEXENE; UNII-N9830X5KSL; AI3-24378; alpha -Terpinolene; .alpha.-Terpinolene; MFCD00049191; .alpha.- Terpinolen; Terpinolene 95 PFP; Terpinolene, >=90%; TERPINOLENE with GC; 1,4(8)-paramenthadiene; DSSTox_CID_7222; TERPINOLENE 95 C; TERPINOLENE [FHFI]; TERPINOLENE [HSDB]; bmse000504; EC 209-578-0; DSSTox_RID_78355; DSSTox_GSID_27222; CHEMBL454697; Terpinolene, analytical standard; DTXSID0027222; FEMA 3046; ZINC968225; Tox21_303268; AKOS028108377; LMPR0102090062; Terpinolene, technical, >=85% (GC); UN 2541; Terpinolene, purum, >=95.0% (GC); NCGC00256963-01; CAS-586-62-9; DB-053242; Terpinolene 1000 microg/mL in Isopropanol; 1-methyl-4-(1-methylethylidene)-cyclohexene; FT-0632449; T0817; Terpinolene [UN2541] [Flammable liquid]; C06075; EN300-125038; 1-Methyl-4-(1-methylethylidene)-1-cyclohexene #; 1-Methyl-4-(1-methylethylidene)cyclohexene, 9CI; Q-201793; Q2405051; 9LR
	CAS	586-62-9
	PubChem CID	11463
	ChEMBL ID	CHEMBL454697

*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:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.438

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.428	MDCK Permeability:	0.00001690
Pgp-inhibitor:	0.159	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.96
30% Bioavailability (F30%):	0.818

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.314	Plasma Protein Binding (PPB):	95.54%
Volume Distribution (VD):	5.905	Fu:	4.59%

ADMET: Metabolism

CYP1A2-inhibitor:	0.925	CYP1A2-substrate:	0.263
CYP2C19-inhibitor:	0.361	CYP2C19-substrate:	0.602
CYP2C9-inhibitor:	0.345	CYP2C9-substrate:	0.867
CYP2D6-inhibitor:	0.021	CYP2D6-substrate:	0.254
CYP3A4-inhibitor:	0.04	CYP3A4-substrate:	0.208

ADMET: Excretion

Clearance (CL):

14.741

Half-life (T1/2):

0.416

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.213
Drug-inuced Liver Injury (DILI):	0.185	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.009	Maximum Recommended Daily Dose:	0.032
Skin Sensitization:	0.597	Carcinogencity:	0.874
Eye Corrosion:	0.483	Eye Irritation:	0.977
Respiratory Toxicity:	0.02

*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
ENC001484		0.545			D0S7WX		0.183
ENC001813		0.388			D03KEK		0.182
ENC000901		0.368			D02DGU		0.178
ENC000555		0.350			D0G3PI		0.178
ENC001066		0.350			D00DKK		0.178
ENC000963		0.350			D0O1UZ		0.169
ENC000198		0.317			D0WO8W		0.167
ENC000197		0.317			D07BSQ		0.167
ENC001641		0.308			D0W6DG		0.164
ENC001981		0.308			D0V2JK		0.161

*Note: the compound similarity was calculated by RDKIT.