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	Oosporein
	Molecular Formula	C14H10O8
	IUPAC Name*	2-(2,5-dihydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,6-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione
	SMILES	CC1=C(C(=O)C(=C(C1=O)O)C2=C(C(=O)C(=C(C2=O)O)C)O)O
	InChI	InChI=1S/C14H10O8/c1-3-7(15)11(19)5(12(20)8(3)16)6-13(21)9(17)4(2)10(18)14(6)22/h15,17,20,22H,1-2H3
	InChIKey	DHMPJEGFPQTNFX-UHFFFAOYSA-N
	Synonyms	Oosporein; 475-54-7; Chaetomidin; OOSPORIN; NSC88466; 3,3',6,6'-Tetrahydroxy-5,5'-dimethyl-2,2'-bi-p-benzoquinone; MLS002694850; 708AUK232A; NSC-88466; 2,2'-Bi-p-benzoquinone, 3,3',6,6'-tetrahydroxy-5,5'-dimethyl-; (Bi-1,4-cyclohexadien-1-yl)-3,3',6,6'-tetrone, 2,2',5,5'-tetrahydroxy-4,4'-dimethyl-; [Bi-1,4-cyclohexadien-1-yl]-3,3',6,6'-tetrone, 2,2',5,5'-tetrahydroxy-4,4'-dimethyl-; 2,2',5,5'-Tetrahydroxy-4,4'-dimethyl(bi-1,4-cyclohexadien-1-yl)-3,3',6,6'-tetrone; 2-(2,5-dihydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,6-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione; NSC 88466; BRN 1892735; UNII-708AUK232A; ISO-OOSPOREIN; OOSPOREIN [MI]; 4-08-00-03742 (Beilstein Handbook Reference); SCHEMBL1097952; CHEMBL1733061; DTXSID80963861; HY-N7719; ZINC84559543; BS-1604; NCGC00246895-01; NCI60_041960; CS-0135680; Oosporein; Isoosporin; Chaetomidin; NSC-88466; Q27265843; [Bi-1,3',6,6'-tetrone, 2,2',5,5'-tetrahydroxy-4,4'-dimethyl-; Dicyclohexyl-2,2',3,3',5,5',6,6'-octaone, 4,4'-dimethyl-; 3,3',6,6'-tetrahydroxy-4,4'-dimethyl-1,1'-bi(cyclohexa-3,6-diene)-2,2',5,5'- tetraone; 2-(2,5-dihydroxy-4-methyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)-3,6-dihydroxy-5-methyl-1,4-benzoquinone
	CAS	475-54-7
	PubChem CID	135426831
	ChEMBL ID	CHEMBL1733061

*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:	306.22	ALogp:	0.0
HBD:	4	HBA:	8
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	149.0	Aromatic Rings:	2
Heavy Atoms:	22	QED Weighted:	0.523

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.248	MDCK Permeability:	0.00013592
Pgp-inhibitor:	0.004	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.295	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.976

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.073	Plasma Protein Binding (PPB):	56.34%
Volume Distribution (VD):	0.97	Fu:	22.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.063	CYP1A2-substrate:	0.136
CYP2C19-inhibitor:	0.03	CYP2C19-substrate:	0.061
CYP2C9-inhibitor:	0.003	CYP2C9-substrate:	0.172
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.088
CYP3A4-inhibitor:	0.005	CYP3A4-substrate:	0.023

ADMET: Excretion

Clearance (CL):

1.202

Half-life (T1/2):

0.236

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.081
Drug-inuced Liver Injury (DILI):	0.934	AMES Toxicity:	0.49
Rat Oral Acute Toxicity:	0.035	Maximum Recommended Daily Dose:	0.025
Skin Sensitization:	0.881	Carcinogencity:	0.016
Eye Corrosion:	0.005	Eye Irritation:	0.058
Respiratory Toxicity:	0.112

*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
ENC000670		0.391			D0WY9N		0.252
ENC000116		0.387			D07JHH		0.224
ENC003525		0.369			D0H1AR		0.217
ENC000822		0.356			D0R9WP		0.217
ENC001362		0.344			D0R6RC		0.214
ENC000335		0.318			D08LTU		0.212
ENC003923		0.309			D0K8KX		0.208
ENC003970		0.309			D08NQZ		0.207
ENC001929		0.300			D0S0LZ		0.207
ENC000935		0.300			D0J2NK		0.203

*Note: the compound similarity was calculated by RDKIT.