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	1,4-Cineole
	Molecular Formula	C10H18O
	IUPAC Name*	1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
	SMILES	CC(C)C12CCC(O1)(CC2)C
	InChI	InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
	InChIKey	RFFOTVCVTJUTAD-UHFFFAOYSA-N
	Synonyms	1,4-Cineole; 470-67-7; Isocineole; 1,4-Cineol; 1,4-EPOXY-P-MENTHANE; p-Menthane, 1,4-epoxy-; FEMA No. 3658; Isocineple; p-Menthane, 1,4-epoxy; 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane; 1-Methyl-4-(1-methylethyl)-7-oxabicyclo(2.2.1)heptane; 1-Isopropyl-4-methyl-7-oxabicyclo(2.2.1)heptane; 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane; 7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl-; 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane; B55JTU839B; 7-Oxabicyclo(2.2.1)heptane, 1-methyl-4-(1-methylethyl)-; CHEBI:80788; 1-METHYL-4-(1-METHYLETHYL)-7-OXABICYCLO[2.2.1]HEPTANE; 7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-; 4-isopropyl-1-methyl-7-oxabicyclo[2.2.1]heptane; 1,4-Cineole (natural); HSDB 5425; EINECS 207-428-9; BRN 0104974; UNII-B55JTU839B; IsocineoleIsocineole; 5-17-01-00273 (Beilstein Handbook Reference); 1beta,4beta-Epoxy-p-menthane; SCHEMBL231925; 1,4-CINEOLE [FHFI]; 1,4-Cineole, >=85%; CHEMBL2288022; DTXSID3047396; SCHEMBL13180469; SCHEMBL15450554; SCHEMBL18993155; 1,4-Cineole, analytical standard; 7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl- (6CI); 1,4-Cineole, >=95%, FG; HY-N7117; ZINC2040513; (+/-)-1,4-CINEOLE; MFCD00209502; s5419; 1,4-EPOXY-P-MENTHANE [HSDB]; CCG-266250; AS-81210; 1-isopropyl-4-methylbicyclo[2.2.1]heptane; C3652; CS-0066997; C16909; 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane #; 4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptane; Q12470088; 1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9CI; (1S,4S)-1-ISOPROPYL-4-METHYL-7-OXABICYCLO[2.2.1]HEPTANE; (1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
	CAS	470-67-7
	PubChem CID	10106
	ChEMBL ID	CHEMBL2288022

*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:	154.25	ALogp:	2.5
HBD:	0	HBA:	1
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	2
Heavy Atoms:	11	QED Weighted:	0.561

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.355	MDCK Permeability:	0.00001600
Pgp-inhibitor:	0	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.886	Plasma Protein Binding (PPB):	90.09%
Volume Distribution (VD):	2.34	Fu:	7.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.094	CYP1A2-substrate:	0.696
CYP2C19-inhibitor:	0.419	CYP2C19-substrate:	0.933
CYP2C9-inhibitor:	0.208	CYP2C9-substrate:	0.867
CYP2D6-inhibitor:	0.022	CYP2D6-substrate:	0.571
CYP3A4-inhibitor:	0.022	CYP3A4-substrate:	0.217

ADMET: Excretion

Clearance (CL):

9.344

Half-life (T1/2):

0.371

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.384
Drug-inuced Liver Injury (DILI):	0.045	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.058	Maximum Recommended Daily Dose:	0.02
Skin Sensitization:	0.154	Carcinogencity:	0.187
Eye Corrosion:	0.241	Eye Irritation:	0.954
Respiratory Toxicity:	0.752

*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
ENC000085		0.364			D07QKN		0.216
ENC005519		0.364			D0H1QY		0.204
ENC002232		0.341			D04CSZ		0.180
ENC000653		0.341			D01CKY		0.179
ENC005252		0.313			D08KVZ		0.174
ENC000360		0.313			D0V8HA		0.170
ENC003502		0.304			D0Z1XD		0.167
ENC001077		0.259			D0U3GL		0.167
ENC002415		0.258			D04ATM		0.165
ENC001341		0.255			D0S3WH		0.162

*Note: the compound similarity was calculated by RDKIT.