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 oxide
	Molecular Formula	C10H16O
	IUPAC Name*	2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
	SMILES	CC1(C2CC1C3(C(C2)O3)C)C
	InChI	InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3
	InChIKey	NQFUSWIGRKFAHK-UHFFFAOYSA-N
	Synonyms	alpha-Pinene oxide; 2,3-Epoxypinane; 1686-14-2; alpha-Pinene epoxide; 2-Pinene oxide; Pinane, 2,3-epoxy-; Pinene oxide; alpha-Pineneoxide; .alpha.-Pinene oxide; .alpha.-Pinene epoxide; 2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octane; Pinane, 2,3-epoxy-, (-)-; 2,3-Epoxy-pinane; 3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl-; alpha-Pinene 2,3-oxide; CHEBI:29060; Pinane,3-epoxy-; NSC12148; 3-Oxatricyclo[4.1.1.0(2,4)]octane, 2,7,7-trimethyl-; Pinane,3-epoxy-, (-)-; 2,7,7-Trimethyl-3-oxatricyclo(4.1.1.02,4)octane; 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0(2,4)]octane; 3-Oxatricyclo(4.1.1.02,4)octane, 2,7,7-trimethyl-; CCRIS 3762; 3-Oxatricyclo[4.1.1.02, 2,7,7-trimethyl-; NSC 5609; EINECS 216-869-6; NSC 12148; BRN 0080362; 1,2-Epoxypinane; Alpha-pinane oxide; I+/--Pinene oxide; 2,7,7-Trimethyl-3-oxatricyclo(4.1.1.0(sup 2,4))octane; 3-Oxatricyclo(4.1.1.0(sup 2,4))octane, 2,7,7-trimethyl-; bmse000491; .alpha.-Pinene 2,3-oxide; SCHEMBL93429; 5-17-01-00426 (Beilstein Handbook Reference); 218308_ALDRICH; CHEMBL274511; DTXSID5051781; NSC5609; NSC-5609; MFCD09025587; NSC-12148; NSC407160; AKOS015916312; NSC-407160; AS-68305; CS-0188178; FT-0691487; P1362; D97335; W-109695; 2,7,7-trimethyl-3-oxatricyclo[4.1.1.0?,?]octane; Q27104051; 2,7,7-Trimethyl-3-oxatricyclo[4.1.1.0~2,4~]octane; {3-Oxatricyclo[4.1.1.02,4]octane,} 2,7,7-trimethyl-; 2,7,7-TRIMETHYL-3-OXATRICYCLO[4.1.1.0(2),?]OCTANE
	CAS	1686-14-2
	PubChem CID	91508
	ChEMBL ID	CHEMBL274511

*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:	152.23	ALogp:	2.1
HBD:	0	HBA:	1
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	12.5	Aromatic Rings:	4
Heavy Atoms:	11	QED Weighted:	0.486

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.543	MDCK Permeability:	0.00003130
Pgp-inhibitor:	0.003	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.101

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.896	Plasma Protein Binding (PPB):	54.71%
Volume Distribution (VD):	1.939	Fu:	53.01%

ADMET: Metabolism

CYP1A2-inhibitor:	0.109	CYP1A2-substrate:	0.363
CYP2C19-inhibitor:	0.053	CYP2C19-substrate:	0.896
CYP2C9-inhibitor:	0.21	CYP2C9-substrate:	0.213
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.699
CYP3A4-inhibitor:	0.019	CYP3A4-substrate:	0.296

ADMET: Excretion

Clearance (CL):

19.038

Half-life (T1/2):

0.18

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.216
Drug-inuced Liver Injury (DILI):	0.025	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.047	Maximum Recommended Daily Dose:	0.86
Skin Sensitization:	0.102	Carcinogencity:	0.054
Eye Corrosion:	0.771	Eye Irritation:	0.976
Respiratory Toxicity:	0.965

*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
ENC001814		0.439			D0V8HA		0.292
ENC001192		0.396			D0H1QY		0.255
ENC002084		0.341			D0U3GL		0.197
ENC004898		0.311			D0Y2YP		0.188
ENC000153		0.295			D07VDZ		0.187
ENC005460		0.281			D02QJH		0.184
ENC005519		0.277			D04CSZ		0.180
ENC000085		0.277			D02JNM		0.179
ENC002228		0.277			D0N6FH		0.178
ENC001469		0.276			D0S3WH		0.178

*Note: the compound similarity was calculated by RDKIT.