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	Fusaristatin B
	Molecular Formula	C37H59N3O8
	IUPAC Name*	4-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(5E,7E)-3,7,11-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]butanoic acid
	SMILES	CCCCCCC(C)CC/C=C(\C)/C=C/C(=O)C(C)CCC1C(C(=O)NC(=C)C(=O)NCC(C(=O)NC(C(=O)O1)CCCC(=O)O)C)C
	InChI	InChI=1S/C37H59N3O8/c1-8-9-10-11-14-24(2)15-12-16-25(3)19-21-31(41)26(4)20-22-32-28(6)35(45)39-29(7)36(46)38-23-27(5)34(44)40-30(37(47)48-32)17-13-18-33(42)43/h16,19,21,24,26-28,30,32H,7-15,17-18,20,22-23H2,1-6H3,(H,38,46)(H,39,45)(H,40,44)(H,42,43)/b21-19+,25-16+
	InChIKey	GPCDCSLJICCCRP-KCBOQBCRSA-N
	Synonyms	Fusaristatin B; 4-[6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(5E,7E)-3,7,11-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]butanoic acid
	CAS	NA
	PubChem CID	16724413
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Peptidomimetics Subclass: Depsipeptides Direct Parent: Cyclic depsipeptides	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:	673.9	ALogp:	7.4
HBD:	4	HBA:	8
Rotatable Bonds:	18	Lipinski's rule of five:	Rejected
Polar Surface Area:	168.0	Aromatic Rings:	1
Heavy Atoms:	48	QED Weighted:	0.062

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.098	MDCK Permeability:	0.00002420
Pgp-inhibitor:	0.891	Pgp-substrate:	0.372
Human Intestinal Absorption (HIA):	0.594	20% Bioavailability (F20%):	0.951
30% Bioavailability (F30%):	0.914

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.051	Plasma Protein Binding (PPB):	98.97%
Volume Distribution (VD):	0.355	Fu:	1.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.009	CYP1A2-substrate:	0.067
CYP2C19-inhibitor:	0.052	CYP2C19-substrate:	0.098
CYP2C9-inhibitor:	0.163	CYP2C9-substrate:	0.98
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.272
CYP3A4-inhibitor:	0.749	CYP3A4-substrate:	0.145

ADMET: Excretion

Clearance (CL):

2.157

Half-life (T1/2):

0.881

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.77
Drug-inuced Liver Injury (DILI):	0.183	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.618	Maximum Recommended Daily Dose:	0.96
Skin Sensitization:	0.482	Carcinogencity:	0.223
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.025

*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
ENC003015		0.890			D0I4DQ		0.268
ENC002373		0.333			D09SRR		0.265
ENC005276		0.327			D0H2YX		0.260
ENC005273		0.314			D0T9TJ		0.260
ENC005275		0.313			D0ZI4H		0.244
ENC005271		0.311			D0N3NO		0.244
ENC005272		0.306			D06FEA		0.244
ENC002514		0.305			D0V0IX		0.242
ENC003950		0.305			D03JSJ		0.242
ENC002057		0.300			D0K7NQ		0.239

*Note: the compound similarity was calculated by RDKIT.