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	2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-ethylidene-
	Molecular Formula	C16H24O
	IUPAC Name*	2,6-ditert-butyl-4-ethylidenecyclohexa-2,5-dien-1-one
	SMILES	CC=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C
	InChI	InChI=1S/C16H24O/c1-8-11-9-12(15(2,3)4)14(17)13(10-11)16(5,6)7/h8-10H,1-7H3
	InChIKey	KEJPWCIDZLVYDJ-UHFFFAOYSA-N
	Synonyms	6738-27-8; 2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-ethylidene-; 2,6-di-tert-butyl-4-ethylidenecyclohexa-2,5-dienone; 2,6-Di-tert-butyl-4-ethylidenecyclohexa-2,5-en-1-one; 2,5-Cyclohexadien-1-one, 2,6-di-tert-butyl-4-ethylidene-; 2,6-ditert-butyl-4-ethylidenecyclohexa-2,5-dien-1-one; 2,6-Bis(1,1-dimethylethyl)-4-ethylidene-2,5-cyclohexadiene-1-one; 56C43WA7V2; NSC-14452; NSC-87400; 2,6-Bis(1,1-dimethylethyl)-4-ethylidene-2,5-cyclohexadiene-1-on; 2, 2,6-di-tert-butyl-4-ethylidene-; 2, 2,6-bis(1,1-dimethylethyl)-4-ethylidene-; NSC 87400; 2,1-dimethylethyl)-4-ethylidene-2,5-cyclohexadiene-1-one; EINECS 229-795-4; NSC 14452; UNII-56C43WA7V2; SCHEMBL8676354; DTXSID5064465; 2,6-DI-TERT-BUTYL-4-ETHYLIDENECYCLOHEXA-2,5-DIEN-1-ONE; NSC14452; NSC87400; ZINC1653027; AB93071; 2,6-Di-tert-butyl-4-ethylidene-2,5-cyclohexadien-1-one; 2,6-Ditert-butyl-4-ethylidene-2,5-cyclohexadien-1-one #
	CAS	6738-27-8
	PubChem CID	95039
	ChEMBL ID	NA

*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: Monocyclic 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:	232.36	ALogp:	4.8
HBD:	0	HBA:	1
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	1
Heavy Atoms:	17	QED Weighted:	0.576

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.026	MDCK Permeability:	0.00000985
Pgp-inhibitor:	0.953	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.187	20% Bioavailability (F20%):	0.887
30% Bioavailability (F30%):	0.958

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.331	Plasma Protein Binding (PPB):	98.81%
Volume Distribution (VD):	4.925	Fu:	3.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.931	CYP1A2-substrate:	0.939
CYP2C19-inhibitor:	0.21	CYP2C19-substrate:	0.789
CYP2C9-inhibitor:	0.494	CYP2C9-substrate:	0.891
CYP2D6-inhibitor:	0.652	CYP2D6-substrate:	0.862
CYP3A4-inhibitor:	0.348	CYP3A4-substrate:	0.546

ADMET: Excretion

Clearance (CL):

4.877

Half-life (T1/2):

0.246

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.114
Drug-inuced Liver Injury (DILI):	0.096	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.174	Maximum Recommended Daily Dose:	0.856
Skin Sensitization:	0.842	Carcinogencity:	0.047
Eye Corrosion:	0.928	Eye Irritation:	0.957
Respiratory Toxicity:	0.801

*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
ENC000452		0.694			D0W7WC		0.247
ENC000730		0.566			D01JFT		0.241
ENC000513		0.566			D0H2DQ		0.211
ENC001233		0.462			D0Y4DY		0.211
ENC001383		0.456			D06YPU		0.206
ENC000708		0.387			D00NJL		0.202
ENC000610		0.383			D09EBS		0.190
ENC000346		0.383			D07XYV		0.181
ENC000725		0.361			D0X4ZR		0.181
ENC000079		0.361			D0X5NX		0.176

*Note: the compound similarity was calculated by RDKIT.