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	Fengycin
	Molecular Formula	C72H110N12O20
	IUPAC Name*	(4S)-5-[[(2R)-5-amino-1-[[(4S,7S,10S,13S,19R,22S,25S,28R)-10-(3-amino-3-oxopropyl)-4-[(2R)-butan-2-yl]-22-(2-carboxyethyl)-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(3-hydroxyhexadecanoylamino)-5-oxopentanoic acid
	SMILES	CCCCCCCCCCCCCC(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CC2=CC=C(C=C2)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](C)O)CCC(=O)O)C)CCC(=O)N)CC4=CC=C(C=C4)O)[C@H](C)CC)O
	InChI	InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43-,44+,48?,50-,51+,52+,53+,54+,55-,56+,61+,62+/m1/s1
	InChIKey	CUOJDWBMJMRDHN-RLLVTFBRSA-N
	Synonyms	Fengycin; 102577-03-7; Fengycin C; Fengymycin; CHEBI:29583; Q27110158
	CAS	102577-03-7
	PubChem CID	443591
	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:	1463.7	ALogp:	2.5
HBD:	16	HBA:	21
Rotatable Bonds:	36	Lipinski's rule of five:	Rejected
Polar Surface Area:	513.0	Aromatic Rings:	5
Heavy Atoms:	104	QED Weighted:	0.02

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.099	MDCK Permeability:	0.00000409
Pgp-inhibitor:	0.398	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.999	20% Bioavailability (F20%):	1
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	Plasma Protein Binding (PPB):	77.03%
Volume Distribution (VD):	0.441	Fu:	6.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0
CYP2C19-inhibitor:	0.017	CYP2C19-substrate:	0.016
CYP2C9-inhibitor:	0.112	CYP2C9-substrate:	0.222
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.021
CYP3A4-inhibitor:	0.088	CYP3A4-substrate:	0

ADMET: Excretion

Clearance (CL):

1.075

Half-life (T1/2):

0.828

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.918
Drug-inuced Liver Injury (DILI):	0.02	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.354	Maximum Recommended Daily Dose:	0.983
Skin Sensitization:	0.044	Carcinogencity:	0.057
Eye Corrosion:	0.003	Eye Irritation:	0.001
Respiratory Toxicity:	0.018

*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
ENC001506		0.509			D09OOV		0.444
ENC003684		0.500			D05HPI		0.436
ENC002094		0.483			D0M1IO		0.433
ENC001950		0.482			D06TFE		0.431
ENC003283		0.472			D06WKA		0.402
ENC003716		0.472			D0P4VX		0.401
ENC003171		0.470			D00GNJ		0.400
ENC005271		0.468			D0M3FJ		0.399
ENC003247		0.465			D09PZZ		0.394
ENC003950		0.465			D0K7NQ		0.393

*Note: the compound similarity was calculated by RDKIT.