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	Zearalenone
	Molecular Formula	C18H22O5
	IUPAC Name*	(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
	SMILES	C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
	InChI	InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
	InChIKey	MBMQEIFVQACCCH-QBODLPLBSA-N
	Synonyms	ZEARALENONE; 17924-92-4; trans-Zearalenone; (-)-Zearalenone; Mycotoxin F2; (S)-Zearalenone; Zenone; (S)-(-)-Zearalenone; (10S)-Zearalenone; (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione; CHEBI:10106; Compound F-2; MFCD00133085; 6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid lactone; MLS000097901; CHEMBL454173; 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (3S,11E)-; F-2 toxin; 5W827M159J; (S-(E))-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione; SMR000058177; DSSTox_CID_1460; DSSTox_RID_76167; DSSTox_GSID_21460; Mycotoxin F-2; ZEA; CCRIS 623; Zearalenone 100 microg/mL in Acetonitrile; CAS-17924-92-4; HSDB 4208; NCI-C50226; 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (S)-(-)-; EINECS 241-864-0; BRN 1350216; UNII-5W827M159J; (2E,11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione; (S,E)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1,7(8H)-dione; benzoxacyclotetradecin-1,7(8H)-dione; ZEARALENONE [MI]; Opera_ID_1608; ZEARALENONE [HSDB]; COMPD F-2; Epitope ID:146094; Benzoxacyclotetradec-11-en-1-one, 14,16-dihydroxy-3-methyl-7-oxo-, trans-; Resorcylic acid, 6-(10-hydroxy-6-oxo-1-undecenyl)-, mu-lactone, trans-; SCHEMBL33754; SCHEMBL33755; BSPBio_003581; Zearalenone, fungal mycotoxin; MLS000028817; MLS000888273; MLS001174881; BIDD:ER0058; SPECTRUM1505290; Zearalenone, reference material; 6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-.beta.-resorcylic acid lactone; DTXSID0021460; REGID_for_CID_657988; REGID_for_CID_5281576; ALBB-030793; BCP06062; EX-A3324; ZINC3881412; Tox21_201153; Tox21_303510; BBL010576; BDBM50247676; CCG-40041; HB2517; LMPK04000016; s5676; STK033813; AKOS001577898; SDCCGMLS-0066858.P001; NCGC00038520-03; NCGC00090809-01; NCGC00090809-02; NCGC00257246-01; NCGC00258705-01; (2E,11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-dione; (3S,11E)-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione; (S-(Z))-3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione; 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (S-(Z))-; AC-35060; VS-02573; HY-103447; CS-0027914; Z0047; C09981; 924Z924; Q169326; J-011439; BRD-K42017082-001-02-6; 6-(10-HYDROXY-6-OXO-TRANS-1-UNDECENYL) BETA RESORCYCLIC ACID-MU-LACTONE; (3S,11E)-14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione; (3S,11E)-3,4,5,6,9,10-Hexahydro-14, 16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin- 1,7(8H)-dione; (4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione; (S,E)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione; 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10-hexahydro-14,16-dihydroxy-3-methyl-, (3S)-; 2beta-Methyl-15,17-dihydroxy-12,13-butano-1-oxacyclotetradecane-10,15(13),16,18(12)-tetraene-6,14-dione; 3,4,5,6,9,10-Hexahydro-14,16-dihydroxy-3-methyl-1H-2- benzoxacyclotetradecin-1,7(8H)-dione
	CAS	17924-92-4
	PubChem CID	5281576
	ChEMBL ID	CHEMBL454173

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: Zearalenones Direct Parent: Zearalenones	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:	318.4	ALogp:	3.6
HBD:	2	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.8	Aromatic Rings:	2
Heavy Atoms:	23	QED Weighted:	0.697

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.712	MDCK Permeability:	0.00002590
Pgp-inhibitor:	0.002	Pgp-substrate:	0.01
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.018
30% Bioavailability (F30%):	0.144

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.101	Plasma Protein Binding (PPB):	94.55%
Volume Distribution (VD):	0.812	Fu:	3.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.866	CYP1A2-substrate:	0.147
CYP2C19-inhibitor:	0.277	CYP2C19-substrate:	0.055
CYP2C9-inhibitor:	0.365	CYP2C9-substrate:	0.95
CYP2D6-inhibitor:	0.918	CYP2D6-substrate:	0.65
CYP3A4-inhibitor:	0.652	CYP3A4-substrate:	0.116

ADMET: Excretion

Clearance (CL):

15.651

Half-life (T1/2):

0.927

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.189
Drug-inuced Liver Injury (DILI):	0.205	AMES Toxicity:	0.046
Rat Oral Acute Toxicity:	0.017	Maximum Recommended Daily Dose:	0.86
Skin Sensitization:	0.535	Carcinogencity:	0.088
Eye Corrosion:	0.017	Eye Irritation:	0.442
Respiratory Toxicity:	0.321

*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
ENC003872		0.718			D07MGA		0.302
ENC005002		0.649			D00ZFP		0.247
ENC002425		0.597			D07GRH		0.233
ENC005419		0.584			D04AIT		0.232
ENC005417		0.584			D0K8KX		0.228
ENC001849		0.584			D04JHN		0.228
ENC003871		0.584			D0P6VV		0.223
ENC005643		0.584			D0C7JF		0.223
ENC002287		0.584			D02NSF		0.223
ENC002286		0.584			D0H6QU		0.222

*Note: the compound similarity was calculated by RDKIT.