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	Fusaricidin A
	Molecular Formula	C41H74N10O11
	IUPAC Name*	N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
	SMILES	C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O1)C)CC(=O)N)[C@@H](C)O)C(C)C)C(C)C)NC(=O)CC(CCCCCCCCCCCCN=C(N)N)O
	InChI	InChI=1S/C41H74N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)51-33(25(6)52)38(59)47-28(21-29(42)54)35(56)46-24(5)40(61)62-26(7)34(39(60)50-31)48-30(55)20-27(53)18-16-14-12-10-8-9-11-13-15-17-19-45-41(43)44/h22-28,31-34,52-53H,8-21H2,1-7H3,(H2,42,54)(H,46,56)(H,47,59)(H,48,55)(H,49,57)(H,50,60)(H,51,58)(H4,43,44,45)/t24-,25-,26-,27?,28-,31-,32+,33-,34+/m1/s1
	InChIKey	ZQMLIVBQFXSJNR-NVCIGDDDSA-N
	Synonyms	Fusaricidin A; SCHEMBL629339; N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
	CAS	NA
	PubChem CID	21581469
	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:	883.1	ALogp:	2.3
HBD:	11	HBA:	12
Rotatable Bonds:	21	Lipinski's rule of five:	Rejected
Polar Surface Area:	349.0	Aromatic Rings:	1
Heavy Atoms:	62	QED Weighted:	0.029

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.817	MDCK Permeability:	0.00005010
Pgp-inhibitor:	0.555	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.855	20% Bioavailability (F20%):	0.987
30% Bioavailability (F30%):	0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.052	Plasma Protein Binding (PPB):	67.60%
Volume Distribution (VD):	0.465	Fu:	24.77%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.007
CYP2C19-inhibitor:	0.021	CYP2C19-substrate:	0.035
CYP2C9-inhibitor:	0.061	CYP2C9-substrate:	0.002
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.032
CYP3A4-inhibitor:	0.086	CYP3A4-substrate:	0.06

ADMET: Excretion

Clearance (CL):

2.935

Half-life (T1/2):

0.361

ADMET: Toxicity

hERG Blockers:	0.036	Human Hepatotoxicity (H-HT):	0.956
Drug-inuced Liver Injury (DILI):	0.113	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.004	Maximum Recommended Daily Dose:	0.085
Skin Sensitization:	0.043	Carcinogencity:	0.006
Eye Corrosion:	0.003	Eye Irritation:	0.002
Respiratory Toxicity:	0.006

*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
ENC002057		0.936			D02SBQ		0.350
ENC003716		0.803			D0K7NQ		0.339
ENC003684		0.755			D00ZCN		0.338
ENC005275		0.484			D0D8XY		0.333
ENC003950		0.472			D09OOV		0.317
ENC005272		0.461			D07FEC		0.316
ENC005273		0.459			D05HPI		0.305
ENC005274		0.434			D0M3FJ		0.303
ENC005271		0.419			D08FJL		0.288
ENC001983		0.416			D0J7XL		0.285

*Note: the compound similarity was calculated by RDKIT.