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	Eucalyptol
	Molecular Formula	C10H18O
	IUPAC Name*	1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
	SMILES	CC1(C2CCC(O1)(CC2)C)C
	InChI	InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
	InChIKey	WEEGYLXZBRQIMU-UHFFFAOYSA-N
	Synonyms	Eucalyptol; cineole; 1,8-Cineole; 470-82-6; 1,8-Cineol; Cajeputol; 1,8-Epoxy-p-menthane; Eucalyptole; Eucapur; Zineol; Terpan; p-Cineole; 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane; Eukalyptol; 1,8-Oxido-p-menthane; CINEOL; Cucalyptol; Soledum; p-Menthane, 1,8-epoxy-; Eukalyptol [Czech]; Eucalyptol (natural); FEMA No. 2465; 2-Oxabicyclo[2.2.2]octane, 1,3,3-trimethyl-; 8000-48-4; Cineole (VAN); NCI-C56575; 2-Oxabicyclo(2.2.2)octane, 1,3,3-trimethyl-; Eucaly; 1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octane; 2-Oxa-1,3,3-trimethylbicyclo(2.2.2)octane; NSC 6171; NSC-6171; NSC6171; 2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane; 2-Oxa-1,3,3-trimethylbicyclo[2.2.2]octane; RV6J6604TK; CNL; 4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane; CHEBI:27961; Eucalyptol [USAN]; NCGC00091666-01; NCGC00091666-04; DSSTox_CID_616; DSSTox_RID_75692; DSSTox_GSID_20616; (1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane; Eucalyptol 1000 microg/mL in Methanol; UNII-RV6J6604TK; CAS-470-82-6; SMR000471853; CCRIS 3727; HSDB 991; Eucalyptol [USAN:USP]; EINECS 207-431-5; MFCD00167977; Terpane; Cyneol; BIDD:ER0481; AI3-00578; Eucalyptol,(S); Eucalyptol (USP); 1.8-cineole; Eucalyptol, 99%; Eucalyptol, Ph Helv; p-Menthane,8-epoxy-; cineole (1,8-); EUCALYPTOL [II]; EUCALYPTOL [MI]; WLN: T66 A B AOTJ B1 B1 F1; CINEOLE [INCI]; EUCALYPTOL [FCC]; 1,8-Cineol-[d3]; CINEOLE [MART.]; Spectrum2_000221; Spectrum3_000683; Spectrum4_001747; Spectrum5_000704; EUCALYPTOL [FHFI]; EUCALYPTOL [HPUS]; EUCALYPTOL [HSDB]; EUCALYPTOL [INCI]; CINEOLE [WHO-DD]; EUCALYPTOL [VANDF]; bmse000523; EC 207-431-5; EUCALYPTOL [USP-RS]; SCHEMBL19622; SCHEMBL41020; BSPBio_002405; KBioGR_002194; MLS001050089; MLS001066338; DivK1c_000333; SPECTRUM1500294; SPBio_000261; CINEOLE [EP MONOGRAPH]; Eucalyptol, analytical standard; CHEMBL485259; GTPL2464; CHEMBL1231862; CHEMBL1397305; DTXSID4020616; SCHEMBL13554591; SCHEMBL17836873; HMS501A15; KBio1_000333; KBio3_001625; EUCALYPTOL [USP IMPURITY]; NINDS_000333; EUCALYPTOL [USP MONOGRAPH]; HMS2271P04; Pharmakon1600-01500294; ZINC967566; HY-N0066; Tox21_111161; Tox21_202090; Tox21_302902; BDBM50459887; CCG-36080; NSC760388; AKOS015903223; AKOS016034339; AKOS037514637; Tox21_111161_1; CCG-266254; CS-8146; DB03852; LMPR0102090019; NSC-760388; IDI1_000333; Eucalyptol, tested according to Ph.Eur.; NCGC00091666-02; NCGC00091666-03; NCGC00091666-05; NCGC00095774-01; NCGC00178671-01; NCGC00256479-01; NCGC00259639-01; AC-20234; Eucalyptol, natural, >=99%, FCC, FG; LS-13868; NCI60_005108; 1,3-Trimethyl-2-oxabicyclo[2.2.2]octane; 2-Oxa-1,3-trimethylbicyclo[2.2.2]octane; DB-070775; 2-Oxabicyclo[2.2.2]octane,3,3-trimethyl-; FT-0607033; FT-0626369; 1,3,3-trimethyl-2-oxabicyclo[2,2,2]octane; A15662; C09844; D04115; AB01563262_01; Q161572; SR-01000763816; SR-01000763816-2; W-106080; 1,8-Cineole, primary pharmaceutical reference standard; Cineole, European Pharmacopoeia (EP) Reference Standard; Eucalyptol, certified reference material, TraceCERT(R); F0001-1260; Eucalyptol, United States Pharmacopeia (USP) Reference Standard; Eucalyptol (cineole), Pharmaceutical Secondary Standard; Certified Reference Material
	CAS	470-82-6
	PubChem CID	2758
	ChEMBL ID	CHEMBL485259

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Oxanes Subclass: No Rank at Level Subclass Direct Parent: Oxanes	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:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	3
Heavy Atoms:	11	QED Weighted:	0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.414	MDCK Permeability:	0.00001910
Pgp-inhibitor:	0.002	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.853	Plasma Protein Binding (PPB):	90.09%
Volume Distribution (VD):	2.434	Fu:	16.87%

ADMET: Metabolism

CYP1A2-inhibitor:	0.095	CYP1A2-substrate:	0.569
CYP2C19-inhibitor:	0.235	CYP2C19-substrate:	0.914
CYP2C9-inhibitor:	0.136	CYP2C9-substrate:	0.804
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.549
CYP3A4-inhibitor:	0.009	CYP3A4-substrate:	0.234

ADMET: Excretion

Clearance (CL):

8.066

Half-life (T1/2):

0.352

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.448
Drug-inuced Liver Injury (DILI):	0.046	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.045	Maximum Recommended Daily Dose:	0.074
Skin Sensitization:	0.199	Carcinogencity:	0.7
Eye Corrosion:	0.722	Eye Irritation:	0.948
Respiratory Toxicity:	0.182

*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
ENC005519		1.000			D0H1QY		0.372
ENC001810		0.451			D0V8HA		0.319
ENC003049		0.451			D07QKN		0.292
ENC002074		0.423			D0U3GL		0.264
ENC002337		0.423			D0Q6NZ		0.231
ENC000481		0.372			D0Z1XD		0.230
ENC001814		0.372			D08QKJ		0.225
ENC000331		0.364			D00VZZ		0.221
ENC001196		0.345			D04DJN		0.219
ENC002112		0.340			D0L2LS		0.218

*Note: the compound similarity was calculated by RDKIT.