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	Alloaureothin
	Molecular Formula	C22H23NO6
	IUPAC Name*	2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(Z)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one
	SMILES	CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C\C3=CC=C(C=C3)[N+](=O)[O-])/C)/CO2
	InChI	InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9-,17-10-/t19-/m1/s1
	InChIKey	GQKXCBCSVYJUMI-WTEJLRIGSA-N
	Synonyms	alloaureothin; 2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(Z)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one; Alloarureothin; 11-cis aureothin; CHEMBL456466; SCHEMBL22346023; CHEBI:189211
	CAS	NA
	PubChem CID	16724417
	ChEMBL ID	CHEMBL456466

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Nitrobenzenes Direct Parent: Nitrobenzenes	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:	397.4	ALogp:	3.6
HBD:	0	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	90.6	Aromatic Rings:	3
Heavy Atoms:	29	QED Weighted:	0.514

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.551	MDCK Permeability:	0.00006430
Pgp-inhibitor:	0.016	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.099	Plasma Protein Binding (PPB):	100.87%
Volume Distribution (VD):	1.557	Fu:	1.17%

ADMET: Metabolism

CYP1A2-inhibitor:	0.844	CYP1A2-substrate:	0.924
CYP2C19-inhibitor:	0.904	CYP2C19-substrate:	0.435
CYP2C9-inhibitor:	0.874	CYP2C9-substrate:	0.018
CYP2D6-inhibitor:	0.32	CYP2D6-substrate:	0.113
CYP3A4-inhibitor:	0.811	CYP3A4-substrate:	0.619

ADMET: Excretion

Clearance (CL):

2.205

Half-life (T1/2):

0.143

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.993
Drug-inuced Liver Injury (DILI):	0.977	AMES Toxicity:	0.974
Rat Oral Acute Toxicity:	0.122	Maximum Recommended Daily Dose:	0.332
Skin Sensitization:	0.823	Carcinogencity:	0.942
Eye Corrosion:	0.005	Eye Irritation:	0.054
Respiratory Toxicity:	0.583

*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
ENC004461		1.000			D05HFY		0.277
ENC000034		0.310			D0I8DD		0.272
ENC002787		0.289			D0A1DH		0.261
ENC001224		0.278			D04OSE		0.246
ENC005245		0.267			D0W2NM		0.241
ENC005099		0.260			D06XZW		0.239
ENC003428		0.255			D0XN1F		0.238
ENC003859		0.254			D0T0KA		0.238
ENC006146		0.250			D0CP4E		0.235
ENC002836		0.250			D0S5CU		0.230

*Note: the compound similarity was calculated by RDKIT.