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	Xylarenone E
	Molecular Formula	C26H40O8
	IUPAC Name*	[(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] 2,7-dihydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
	SMILES	C[C@H]1CC[C@H](C2=CC(=O)[C@]3([C@@H]([C@]12C)O3)C(=C)CO)OC(=O)C(CC(C)CC(C)C(C)O)(CO)O
	InChI	InChI=1S/C26H40O8/c1-14(9-15(2)18(5)29)11-25(32,13-28)23(31)33-20-8-7-16(3)24(6)19(20)10-21(30)26(17(4)12-27)22(24)34-26/h10,14-16,18,20,22,27-29,32H,4,7-9,11-13H2,1-3,5-6H3/t14?,15?,16-,18?,20+,22+,24+,25?,26-/m0/s1
	InChIKey	SYBSGEKEVRNWDG-DBCRVZMNSA-N
	Synonyms	Xylarenone E; CHEBI:69734; CHEMBL1813185; Q27138079
	CAS	NA
	PubChem CID	53360339
	ChEMBL ID	CHEMBL1813185

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	480.6	ALogp:	1.8
HBD:	4	HBA:	8
Rotatable Bonds:	11	Lipinski's rule of five:	Accepted
Polar Surface Area:	137.0	Aromatic Rings:	3
Heavy Atoms:	34	QED Weighted:	0.212

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.101	MDCK Permeability:	0.00003160
Pgp-inhibitor:	0.005	Pgp-substrate:	0.617
Human Intestinal Absorption (HIA):	0.104	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.575	Plasma Protein Binding (PPB):	44.22%
Volume Distribution (VD):	0.433	Fu:	57.04%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006	CYP1A2-substrate:	0.111
CYP2C19-inhibitor:	0.011	CYP2C19-substrate:	0.796
CYP2C9-inhibitor:	0.008	CYP2C9-substrate:	0.043
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.045
CYP3A4-inhibitor:	0.367	CYP3A4-substrate:	0.791

ADMET: Excretion

Clearance (CL):

2.684

Half-life (T1/2):

0.935

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.165
Drug-inuced Liver Injury (DILI):	0.842	AMES Toxicity:	0.901
Rat Oral Acute Toxicity:	0.438	Maximum Recommended Daily Dose:	0.361
Skin Sensitization:	0.916	Carcinogencity:	0.269
Eye Corrosion:	0.004	Eye Irritation:	0.031
Respiratory Toxicity:	0.926

*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
ENC002779		0.835			D03SXE		0.230
ENC002770		0.648			D02RQU		0.221
ENC002482		0.484			D08PIQ		0.216
ENC005060		0.321			D0F7NQ		0.213
ENC002137		0.288			D0IT2G		0.213
ENC003665		0.275			D07DVK		0.213
ENC002888		0.270			D03IKT		0.213
ENC002887		0.270			D0CW1P		0.213
ENC005889		0.252			D0E9KA		0.211
ENC004127		0.248			D0I5DS		0.207

*Note: the compound similarity was calculated by RDKIT.