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	Ascaridole
	Molecular Formula	C10H16O2
	IUPAC Name*	1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene
	SMILES	CC(C)C12CCC(C=C1)(OO2)C
	InChI	InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3
	InChIKey	MGYMHQJELJYRQS-UHFFFAOYSA-N
	Synonyms	ASCARIDOLE; Ascaridol; 512-85-6; Ascaricum; Ascarisin; Askaridol; Ascaridiol; 1,4-Peroxido-p-menthene-2; 1,4-Peroxy-p-menth-2-ene; 1,4-Epidioxy-p-menth-2-ene; cis-Ascaridole; 1,4-Epidioxy-2-p-menthene; 2,3-Dioxabicyclo[2.2.2]oct-5-ene, 1-methyl-4-(1-methylethyl)-; CHEBI:2866; 1-Methyl-4-(1-methylethyl)-2,3-dioxabicyclo(2.2.2)oct-5-ene; 1-methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene; 2,3-Dioxabicyclo(2.2.2)oct-5-ene, 1-methyl-4-(1-methylethyl)-; NSC 406266; 2, 1-isopropyl-4-methyl-; p-Menth-2-ene,4-epidioxy-; 1-Isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene; 1-methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene; 4-methyl-1-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene; 2, 1-methyl-4-(1-methylethyl)-; WLN: T66 A B AO BO DUTJ CY F; 2,3-Dioxabicyclo(2.2.2)oct-5-ene, 1-isopropyl-4-methyl-; Ascaridole (organic peroxide) [Forbidden]; 1-Isopropyl-4-methyl-2,3-Dioxabicyclo(2.2.2)oct-5-ene; Uncinacina; Ascapurin; NSC-406266; NSC-406924; Kebal II; 1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene; SCHEMBL156673; Discontiuned Unable to ship""; 1, 4-Peroxy-p-menth-2-ene; CHEMBL467614; 1, 4-Epidioxy-p-menth-2-ene; NSC406266; NSC406924; AKOS004910035; FT-0662302; C09836; Q419442; 1-isopropyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene; 1-Isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene #; 1-Methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene, 9CI
	CAS	512-85-6
	PubChem CID	10545
	ChEMBL ID	CHEMBL467614

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Dioxanes Subclass: 1,2-dioxanes Direct Parent: 1,2-dioxanes	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:	168.23	ALogp:	2.3
HBD:	0	HBA:	2
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	18.5	Aromatic Rings:	3
Heavy Atoms:	12	QED Weighted:	0.442

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.298	MDCK Permeability:	0.00002650
Pgp-inhibitor:	0.001	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.131	Plasma Protein Binding (PPB):	80.00%
Volume Distribution (VD):	1.556	Fu:	27.86%

ADMET: Metabolism

CYP1A2-inhibitor:	0.107	CYP1A2-substrate:	0.87
CYP2C19-inhibitor:	0.113	CYP2C19-substrate:	0.943
CYP2C9-inhibitor:	0.074	CYP2C9-substrate:	0.202
CYP2D6-inhibitor:	0.06	CYP2D6-substrate:	0.762
CYP3A4-inhibitor:	0.44	CYP3A4-substrate:	0.609

ADMET: Excretion

Clearance (CL):

5.372

Half-life (T1/2):

0.525

ADMET: Toxicity

hERG Blockers:	0.022	Human Hepatotoxicity (H-HT):	0.256
Drug-inuced Liver Injury (DILI):	0.114	AMES Toxicity:	0.152
Rat Oral Acute Toxicity:	0.073	Maximum Recommended Daily Dose:	0.037
Skin Sensitization:	0.561	Carcinogencity:	0.884
Eye Corrosion:	0.098	Eye Irritation:	0.955
Respiratory Toxicity:	0.283

*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
ENC001292		0.319			D08KVZ		0.183
ENC000331		0.313			D01CKY		0.172
ENC002232		0.292			D0K7LU		0.171
ENC002264		0.292			D0N6FH		0.171
ENC000872		0.292			D0S3WH		0.171
ENC000653		0.292			D0H1QY		0.170
ENC005252		0.269			D07QKN		0.161
ENC001145		0.250			D0Y5ZA		0.159
ENC000388		0.240			D0A2AJ		0.153
ENC001637		0.240			D04CSZ		0.148

*Note: the compound similarity was calculated by RDKIT.