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 D
	Molecular Formula	C26H40O7
	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-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
	SMILES	CCC(C)CC(C)CC(CO)(C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@]3([C@@H]2O3)C(=C)CO)C)C)O
	InChI	InChI=1S/C26H40O7/c1-7-15(2)10-16(3)12-25(31,14-28)23(30)32-20-9-8-17(4)24(6)19(20)11-21(29)26(18(5)13-27)22(24)33-26/h11,15-17,20,22,27-28,31H,5,7-10,12-14H2,1-4,6H3/t15?,16?,17-,20+,22+,24+,25?,26-/m0/s1
	InChIKey	CDUXJTBXTOQGFF-GKKXYILRSA-N
	Synonyms	Xylarenone D; CHEBI:69733; CHEMBL1813184; BDBM50448072; Q27138078
	CAS	NA
	PubChem CID	53360338
	ChEMBL ID	CHEMBL1813184

*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:	464.6	ALogp:	3.3
HBD:	3	HBA:	7
Rotatable Bonds:	11	Lipinski's rule of five:	Accepted
Polar Surface Area:	117.0	Aromatic Rings:	3
Heavy Atoms:	33	QED Weighted:	0.257

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.944	MDCK Permeability:	0.00002420
Pgp-inhibitor:	0.043	Pgp-substrate:	0.042
Human Intestinal Absorption (HIA):	0.021	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.84	Plasma Protein Binding (PPB):	50.83%
Volume Distribution (VD):	0.579	Fu:	50.21%

ADMET: Metabolism

CYP1A2-inhibitor:	0.013	CYP1A2-substrate:	0.111
CYP2C19-inhibitor:	0.024	CYP2C19-substrate:	0.786
CYP2C9-inhibitor:	0.04	CYP2C9-substrate:	0.033
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.037
CYP3A4-inhibitor:	0.687	CYP3A4-substrate:	0.727

ADMET: Excretion

Clearance (CL):

4.256

Half-life (T1/2):

0.911

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.17
Drug-inuced Liver Injury (DILI):	0.797	AMES Toxicity:	0.897
Rat Oral Acute Toxicity:	0.299	Maximum Recommended Daily Dose:	0.607
Skin Sensitization:	0.944	Carcinogencity:	0.395
Eye Corrosion:	0.032	Eye Irritation:	0.127
Respiratory Toxicity:	0.93

*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
ENC002780		0.835			D03SXE		0.241
ENC002770		0.727			D02RQU		0.225
ENC002482		0.495			D08PIQ		0.220
ENC002137		0.331			D08TEJ		0.217
ENC005060		0.327			D0Y7IU		0.217
ENC002888		0.265			D04QNO		0.217
ENC002887		0.265			D03IKT		0.216
ENC003665		0.261			D0CW1P		0.216
ENC002822		0.255			D07DVK		0.216
ENC003168		0.250			D0IT2G		0.216

*Note: the compound similarity was calculated by RDKIT.