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	xylarialoid A
	Molecular Formula	C29H33NO5
	IUPAC Name*	4-ethenyl-21-hydroxy-9,11-dimethyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
	SMILES	C=CC1C=CC2C3CC(C)CC(C)C3C3Oc4ccc(cc4)CC4(O)NC(=O)C5(OC45)C(=O)C1C23
	InChI	InChI=1S/C29H33NO5/c1-4-17-7-10-19-20-12-14(2)11-15(3)21(20)24-23(19)22(17)25(31)29-26(35-29)28(33,30-27(29)32)13-16-5-8-18(34-24)9-6-16/h4-10,14-15,17,19-24,26,33H,1,11-13H2,2-3H3,(H,30,32)/t14-,15+,17-,19+,20+,21-,22+,23+,24-,26+,28-,29+/m1/s1
	InChIKey	MXGKGKHBWZRDGC-GBNUILQCSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Eicosanoids Direct Parent: Prostaglandins and relate	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:	475.59	ALogp:	3.0
HBD:	2	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	88.2	Aromatic Rings:	8
Heavy Atoms:	35	QED Weighted:	0.366

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.83	MDCK Permeability:	0.00019185
Pgp-inhibitor:	0.627	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.047	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.142	Plasma Protein Binding (PPB):	97.95%
Volume Distribution (VD):	2.046	Fu:	2.24%

ADMET: Metabolism

CYP1A2-inhibitor:	0.027	CYP1A2-substrate:	0.89
CYP2C19-inhibitor:	0.728	CYP2C19-substrate:	0.899
CYP2C9-inhibitor:	0.316	CYP2C9-substrate:	0.037
CYP2D6-inhibitor:	0.025	CYP2D6-substrate:	0.247
CYP3A4-inhibitor:	0.942	CYP3A4-substrate:	0.909

ADMET: Excretion

Clearance (CL):

8.632

Half-life (T1/2):

0.031

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.063
Drug-inuced Liver Injury (DILI):	0.951	AMES Toxicity:	0.342
Rat Oral Acute Toxicity:	0.987	Maximum Recommended Daily Dose:	0.93
Skin Sensitization:	0.035	Carcinogencity:	0.143
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.923

*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
ENC005770		0.726			D0VA0I		0.224
ENC005769		0.711			D02FEM		0.199
ENC005767		0.681			D0W2EK		0.199
ENC005766		0.636			D06WTZ		0.193
ENC005366		0.628			D0H0ND		0.191
ENC003606		0.628			D0V3ZA		0.187
ENC005768		0.591			D06OMK		0.187
ENC003989		0.557			D01XDL		0.187
ENC003349		0.474			D0I5DS		0.186
ENC003137		0.474			D03IKT		0.184

*Note: the compound similarity was calculated by RDKIT.