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	Tetroquinone
	Molecular Formula	C6H4O6
	IUPAC Name*	2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione
	SMILES	C1(=C(C(=O)C(=C(C1=O)O)O)O)O
	InChI	InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H
	InChIKey	DGQOCLATAPFASR-UHFFFAOYSA-N
	Synonyms	Tetrahydroxyquinone; tetroquinone; 319-89-1; 2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione; Tetrahydroxy-1,4-benzoquinone; Kelox; Tetrahydroxy-p-benzoquinone; Terasin; HPEK-1; Tetrahydroxy-p-quinone; Tetrahydroxy-1,4-quinone; Tetrahydroxyparabenzoquinone; Tetroquinona; Tetroquinonum; 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-; 2,3,5,6-Tetrahydroxy-p-benzoquinone; NSC-112931; U7L4P6H0SU; NSC112931; NCGC00095043-01; p-Benzoquinone, 2,3,5,6-tetrahydroxy-; DSSTox_CID_25897; DSSTox_RID_81209; DSSTox_GSID_45897; Tetrahydroxy-1,4-benzoquinone;Tetrahydroxybenzoquinone; Tetrochinone; Tetrochinone [DCIT]; Tetrahydroxy-1,4-benzoquinone Hydrate; CAS-319-89-1; Tetroquinone [USAN:INN]; UNII-U7L4P6H0SU; Tetroquinonum [INN-Latin]; Tetroquinona [INN-Spanish]; Tetraoxychinon; 2,3,5,6-tetrahydroxy-1,4-benzoquinone; 4-benzoquinone; SR-05000002066; Tetrahydroxy-1; tetrahydroxy quinone; EINECS 206-275-5; NSC 112931; tetrahydroxybenzoquinone; Spectrum_001691; Prestwick0_000835; Prestwick1_000835; Prestwick2_000835; Prestwick3_000835; Spectrum2_000866; Spectrum3_000750; Spectrum4_000847; Spectrum5_001627; TETROQUINONE [MI]; Tetroquinone (USAN/INN); TETROQUINONE [INN]; TETROQUINONE [USAN]; BSPBio_000789; BSPBio_002340; KBioGR_001453; KBioSS_002171; DivK1c_000623; SCHEMBL167587; SPECTRUM1503330; SPBio_000911; SPBio_002710; 2,3,5,6-Tetrahydroxy-2,5-cyclohexadiene-1,4-dione; BPBio1_000869; SCHEMBL4657549; CHEMBL1329029; DTXSID9045897; HMS501P05; KBio1_000623; KBio2_002171; KBio2_004739; KBio2_007307; KBio3_001560; CHEBI:137472; NINDS_000623; HMS1922A16; HMS2093E07; Pharmakon1600-01503330; 2,5,6-Tetrahydroxy-p-benzoquinone; HY-B1106; YEA33416; ZINC1665742; Tox21_111400; CCG-39742; MFCD00001597; NSC758457; p-Benzoquinone,3,5,6-tetrahydroxy-; STL453704; AKOS006228209; Tox21_111400_1; CS-4703; DS-3819; NSC-758457; 2,4-dione, 2,3,5,6-tetrahydroxy-; IDI1_000623; NCGC00095043-02; NCGC00095043-03; NCGC00095043-04; NCGC00095043-07; 2,3,5,6-Tetrahydroxybenzo-1,4-quinone; AC-18203; 2,3,5,6-tetrahydroxy-[1,4]benzoquinone; SBI-0051815.P002; DB-068561; tetrahydroxycyclohexa-2,5-diene-1,4-dione; 2,3,5,6-Tetrahydroxybenzo-1,4-quinone #; FT-0656093; T1090; D06096; F17741; AB00052347_04; A821088; J-018590; Q3546866; SR-05000002066-1; 2,3,5,6-Tetrahydroxy-2,5-cyclohexadien-1,4-dione
	CAS	319-89-1
	PubChem CID	5424
	ChEMBL ID	CHEMBL1329029

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: P-benzoquinones	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:	172.09	ALogp:	-0.6
HBD:	4	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	115.0	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.388

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.346	MDCK Permeability:	0.00018584
Pgp-inhibitor:	0	Pgp-substrate:	0.072
Human Intestinal Absorption (HIA):	0.015	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.042

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.402	Plasma Protein Binding (PPB):	80.46%
Volume Distribution (VD):	0.43	Fu:	12.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.056
CYP2C19-inhibitor:	0.081	CYP2C19-substrate:	0.052
CYP2C9-inhibitor:	0.071	CYP2C9-substrate:	0.357
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.117
CYP3A4-inhibitor:	0.009	CYP3A4-substrate:	0.012

ADMET: Excretion

Clearance (CL):

1.099

Half-life (T1/2):

0.234

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.499
Drug-inuced Liver Injury (DILI):	0.437	AMES Toxicity:	0.094
Rat Oral Acute Toxicity:	0.095	Maximum Recommended Daily Dose:	0.001
Skin Sensitization:	0.745	Carcinogencity:	0.003
Eye Corrosion:	0.25	Eye Irritation:	0.979
Respiratory Toxicity:	0.923

*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
ENC003525		0.432			D07AHW		0.245
ENC000670		0.400			D04AIT		0.222
ENC003505		0.387			D0K8KX		0.216
ENC001362		0.333			D07EXH		0.200
ENC000934		0.321			D0R9WP		0.188
ENC000335		0.303			D0H1AR		0.188
ENC000822		0.297			D08NQZ		0.188
ENC001058		0.279			D0S0LZ		0.188
ENC004924		0.278			D0U3YB		0.184
ENC002929		0.275			D00KRE		0.184

*Note: the compound similarity was calculated by RDKIT.