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	3,5-Di-tert-butyl-o-benzoquinone
	Molecular Formula	C14H20O2
	IUPAC Name*	3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione
	SMILES	CC(C)(C)C1=CC(=O)C(=O)C(=C1)C(C)(C)C
	InChI	InChI=1S/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3
	InChIKey	NOUZOVBGCDDMSX-UHFFFAOYSA-N
	Synonyms	3,5-Di-tert-butyl-o-benzoquinone; 3383-21-9; 3,5-Di-tert-butyl-1,2-benzoquinone; 3,5-di(tert-butyl)benzo-1,2-quinone; 3,5-Cyclohexadiene-1,2-dione, 3,5-bis(1,1-dimethylethyl)-; 3,5-di-tert-butylbenzo-1,2-quinone; 3,5-di-tert-butylcyclohexa-3,5-diene-1,2-dione; o-Benzoquinone, 3,5-di-tert-butyl-; 3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione; 3,5-Di-tert-butyl-o-quinone; 3,5-di-t-Butyl-o-benzoquinone; 3,5-di-t-butyl-1,2-benzoquinone; 3,5-Ditert-butylbenzo-1,2-quinone; EINECS 222-189-0; MFCD00001647; NSC 149061; 3,5-Ditert-butyl-quinone; cid_76915; MLS000699499; SCHEMBL396841; CHEMBL365161; BDBM22775; DTXSID70187478; o-Benzoquinone,5-di-tert-butyl-; HMS2618F24; 3,5-di-t-butyl-1,2-dioxobenzene; ALBB-029895; ZINC1734421; NSC149061; 3,5-ditert-butyl-[1,2]benzoquinone; 3,5-di-tert-Butyl-ortho-benzoquinone; AKOS001667084; NSC-149061; 3,5-Ditert-butylbenzo-1,2-quinone #; NCGC00247199-01; 3,5-Di-tert-butyl-o-benzoquinone, 98%; AS-60966; SMR000226412; 3,2-dione, 3,5-bis(1,1-dimethylethyl)-; CS-0095759; D2430; FT-0614738; 3,5-Bis(tert-butyl)-1,2-benzoquinone 98%; D86498; AH-188/25003063; J-511242
	CAS	3383-21-9
	PubChem CID	76915
	ChEMBL ID	CHEMBL365161

*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:	220.31	ALogp:	3.3
HBD:	0	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	34.1	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.458

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.832	MDCK Permeability:	0.00001580
Pgp-inhibitor:	0.995	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.014	20% Bioavailability (F20%):	0.435
30% Bioavailability (F30%):	0.042

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.012	Plasma Protein Binding (PPB):	94.17%
Volume Distribution (VD):	1.818	Fu:	6.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.92	CYP1A2-substrate:	0.953
CYP2C19-inhibitor:	0.917	CYP2C19-substrate:	0.845
CYP2C9-inhibitor:	0.803	CYP2C9-substrate:	0.798
CYP2D6-inhibitor:	0.706	CYP2D6-substrate:	0.274
CYP3A4-inhibitor:	0.274	CYP3A4-substrate:	0.386

ADMET: Excretion

Clearance (CL):

3.51

Half-life (T1/2):

0.334

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.209
Drug-inuced Liver Injury (DILI):	0.244	AMES Toxicity:	0.104
Rat Oral Acute Toxicity:	0.629	Maximum Recommended Daily Dose:	0.839
Skin Sensitization:	0.906	Carcinogencity:	0.794
Eye Corrosion:	0.947	Eye Irritation:	0.96
Respiratory Toxicity:	0.55

*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		0.667			D0W7WC		0.269
ENC000513		0.633			D01JFT		0.250
ENC000811		0.566			D03GET		0.226
ENC001383		0.481			D0Y4DY		0.219
ENC001233		0.460			D06YPU		0.215
ENC000708		0.383			D00NJL		0.209
ENC000610		0.379			D0H2DQ		0.206
ENC000079		0.379			D09EBS		0.197
ENC000346		0.379			D0ML1F		0.189
ENC000725		0.379			D0X4ZR		0.188

*Note: the compound similarity was calculated by RDKIT.