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	Xenoacremone E
	Molecular Formula	C29H33NO6
	IUPAC Name*	4-ethenyl-5,19-dihydroxy-9,11-dimethyl-15,21-dioxa-23-azaheptacyclo[17.2.2.216,19.13,7.01,20.08,13.014,27]hexacosa-6,16(25),17,26-tetraene-2,22-dione
	SMILES	C=CC1C(O)C=C2C3CC(C)CC(C)C3C3Oc4ccc(cc4)CC4(O)NC(=O)C5(OC45)C(=O)C1C23
	InChI	InChI=1S/C29H33NO6/c1-4-17-20(31)11-19-18-10-13(2)9-14(3)21(18)24-22(19)23(17)25(32)29-26(36-29)28(34,30-27(29)33)12-15-5-7-16(35-24)8-6-15/h4-8,11,13-14,17-18,20-24,26,31,34H,1,9-10,12H2,2-3H3,(H,30,33)/t13-,14+,17-,18+,20-,21-,22+,23-,24-,26-,28-,29-/m1/s1
	InChIKey	ZZGLZMUCFNPITP-YENVCKQNSA-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:	491.58	ALogp:	2.2
HBD:	3	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	108.4	Aromatic Rings:	8
Heavy Atoms:	36	QED Weighted:	0.317

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.977	MDCK Permeability:	0.00008560
Pgp-inhibitor:	0.047	Pgp-substrate:	0.026
Human Intestinal Absorption (HIA):	0.417	20% Bioavailability (F20%):	0.071
30% Bioavailability (F30%):	0.05

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.176	Plasma Protein Binding (PPB):	96.27%
Volume Distribution (VD):	2.486	Fu:	3.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.757
CYP2C19-inhibitor:	0.134	CYP2C19-substrate:	0.893
CYP2C9-inhibitor:	0.086	CYP2C9-substrate:	0.06
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.261
CYP3A4-inhibitor:	0.904	CYP3A4-substrate:	0.9

ADMET: Excretion

Clearance (CL):

9.918

Half-life (T1/2):

0.023

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.337
Drug-inuced Liver Injury (DILI):	0.959	AMES Toxicity:	0.136
Rat Oral Acute Toxicity:	0.996	Maximum Recommended Daily Dose:	0.897
Skin Sensitization:	0.024	Carcinogencity:	0.493
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.94

*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
ENC005135		0.681			D0VA0I		0.229
ENC005366		0.570			D0W2EK		0.211
ENC003606		0.570			D06OMK		0.208
ENC003989		0.561			D01XDL		0.206
ENC005768		0.522			D0H0SJ		0.204
ENC005766		0.493			D0Z4UN		0.199
ENC005769		0.492			D06WTZ		0.199
ENC005770		0.492			D0H0ND		0.196
ENC003349		0.467			D01XWG		0.193
ENC003137		0.457			D0V3ZA		0.191

*Note: the compound similarity was calculated by RDKIT.