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	Fusaruside
	Molecular Formula	C43H77NO9
	IUPAC Name*	(E,2R)-2-hydroxy-N-[(2S,3R,4E,8E,10E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]octadec-3-enamide
	SMILES	CCCCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\C)/C=C/CCCCCCC)O)O
	InChI	InChI=1S/C43H77NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h24,26-31,35-41,43,45-50H,4-23,25,32-33H2,1-3H3,(H,44,51)/b28-24+,30-27+,31-26+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
	InChIKey	FWPRXLLJDAFCIU-UTQGHPBTSA-N
	Synonyms	Fusaruside
	CAS	NA
	PubChem CID	139587585
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Sphingolipids Subclass: Glycosphingolipids Direct Parent: Glycosyl-N-acylsphingosin	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:	752.1	ALogp:	10.6
HBD:	7	HBA:	9
Rotatable Bonds:	32	Lipinski's rule of five:	Rejected
Polar Surface Area:	169.0	Aromatic Rings:	1
Heavy Atoms:	53	QED Weighted:	0.022

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.432	MDCK Permeability:	0.00002070
Pgp-inhibitor:	0.025	Pgp-substrate:	0.127
Human Intestinal Absorption (HIA):	0.754	20% Bioavailability (F20%):	1
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.013	Plasma Protein Binding (PPB):	98.22%
Volume Distribution (VD):	1.126	Fu:	1.87%

ADMET: Metabolism

CYP1A2-inhibitor:	0.025	CYP1A2-substrate:	0.115
CYP2C19-inhibitor:	0.29	CYP2C19-substrate:	0.05
CYP2C9-inhibitor:	0.184	CYP2C9-substrate:	0.996
CYP2D6-inhibitor:	0.02	CYP2D6-substrate:	0.101
CYP3A4-inhibitor:	0.346	CYP3A4-substrate:	0.013

ADMET: Excretion

Clearance (CL):

1.926

Half-life (T1/2):

0.341

ADMET: Toxicity

hERG Blockers:	0.406	Human Hepatotoxicity (H-HT):	0.172
Drug-inuced Liver Injury (DILI):	0.019	AMES Toxicity:	0.151
Rat Oral Acute Toxicity:	0.027	Maximum Recommended Daily Dose:	0.045
Skin Sensitization:	0.965	Carcinogencity:	0.02
Eye Corrosion:	0.003	Eye Irritation:	0.023
Respiratory Toxicity:	0.123

*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
ENC002194		0.851			D00STJ		0.399
ENC005817		0.851			D06KDP		0.350
ENC002909		0.851			D00AOJ		0.333
ENC005011		0.644			D0O1PH		0.327
ENC003604		0.644			D0Z1QC		0.318
ENC005852		0.491			D01NTX		0.315
ENC002672		0.459			D0T9TJ		0.314
ENC003072		0.434			D07ILQ		0.306
ENC001674		0.433			D00FGR		0.287
ENC004449		0.431			D0O1TC		0.262

*Note: the compound similarity was calculated by RDKIT.