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 B
	Molecular Formula	C42H76N10O11
	IUPAC Name*	N-[(3R,6R,9R,12S,15R,18S,19R)-6-(3-amino-3-oxopropyl)-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)CCC(=O)N)[C@@H](C)O)C(C)C)C(C)C)NC(=O)CC(CCCCCCCCCCCCN=C(N)N)O
	InChI	InChI=1S/C42H76N10O11/c1-23(2)32-37(58)50-33(24(3)4)38(59)52-34(26(6)53)39(60)48-29(19-20-30(43)55)36(57)47-25(5)41(62)63-27(7)35(40(61)51-32)49-31(56)22-28(54)18-16-14-12-10-8-9-11-13-15-17-21-46-42(44)45/h23-29,32-35,53-54H,8-22H2,1-7H3,(H2,43,55)(H,47,57)(H,48,60)(H,49,56)(H,50,58)(H,51,61)(H,52,59)(H4,44,45,46)/t25-,26-,27-,28?,29-,32-,33+,34-,35+/m1/s1
	InChIKey	WDNFMLNXGKOBJN-IOGIGVIJSA-N
	Synonyms	Fusaricidin B; N-[(3R,6R,9R,12S,15R,18S,19R)-6-(3-Amino-3-oxopropyl)-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; SCHEMBL630322
	CAS	NA
	PubChem CID	10748277
	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:	897.1	ALogp:	2.7
HBD:	11	HBA:	12
Rotatable Bonds:	22	Lipinski's rule of five:	Rejected
Polar Surface Area:	349.0	Aromatic Rings:	1
Heavy Atoms:	63	QED Weighted:	0.029

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.813	MDCK Permeability:	0.00005040
Pgp-inhibitor:	0.619	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.85	20% Bioavailability (F20%):	0.991
30% Bioavailability (F30%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.043	Plasma Protein Binding (PPB):	71.54%
Volume Distribution (VD):	0.478	Fu:	19.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.007
CYP2C19-inhibitor:	0.021	CYP2C19-substrate:	0.034
CYP2C9-inhibitor:	0.065	CYP2C9-substrate:	0.003
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.032
CYP3A4-inhibitor:	0.078	CYP3A4-substrate:	0.049

ADMET: Excretion

Clearance (CL):

2.937

Half-life (T1/2):

0.377

ADMET: Toxicity

hERG Blockers:	0.036	Human Hepatotoxicity (H-HT):	0.959
Drug-inuced Liver Injury (DILI):	0.055	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.003	Maximum Recommended Daily Dose:	0.059
Skin Sensitization:	0.042	Carcinogencity:	0.005
Eye Corrosion:	0.003	Eye Irritation:	0.002
Respiratory Toxicity:	0.007

*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
ENC002406		0.936			D0K7NQ		0.354
ENC003684		0.806			D00ZCN		0.339
ENC003716		0.764			D09OOV		0.331
ENC005275		0.518			D02SBQ		0.326
ENC003950		0.504			D07FEC		0.314
ENC005272		0.493			D0D8XY		0.310
ENC005273		0.491			D05HPI		0.310
ENC005274		0.466			D0M3FJ		0.309
ENC005271		0.451			D08FJL		0.295
ENC001983		0.427			D0J7XL		0.291

*Note: the compound similarity was calculated by RDKIT.