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	Enniatin B
	Molecular Formula	C33H57N3O9
	IUPAC Name*	(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
	SMILES	CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
	InChI	InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1
	InChIKey	MIZMDSVSLSIMSC-VYLWARHZSA-N
	Synonyms	Enniatin B; 917-13-5; (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone; 3-N-Methylvaline Enniatin; H02S2TZR95; CHEBI:64649; (3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone; Enniatins; UNII-H02S2TZR95; ENNIATIN B [MI]; MLS000876784; CHEMBL469036; MEGxm0_000284; SCHEMBL20335498; ACon0_000434; ACon1_001415; DTXSID30891862; HMS2269N19; HY-N3806; ZINC49852136; AKOS032948909; NCGC00180529-01; BE162722; SMR000440570; CS-0024254; BRD-K01613490-001-01-9; Q27133360; (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15, 18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8, 11,14,17-hexone; 2,8,14-Triaza-3,6,9,12,15,18-hexakis(methylethyl)-2,8,14-trimethyl-5,11,17-trioxacyclooctadecane-1,4,7,10,13,16-hexaone; CYCLO((2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-VALYL-(2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-VALYL-(2R)-2-HYDROXY-3-METHYLBUTANOYL-N-METHYL-L-VALYL); NCGC00180529-03!(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
	CAS	917-13-5
	PubChem CID	164754
	ChEMBL ID	CHEMBL469036

*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:	639.8	ALogp:	6.5
HBD:	0	HBA:	9
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	140.0	Aromatic Rings:	1
Heavy Atoms:	45	QED Weighted:	0.312

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.312	MDCK Permeability:	0.00006550
Pgp-inhibitor:	1	Pgp-substrate:	0.019
Human Intestinal Absorption (HIA):	0.904	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.359

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025	Plasma Protein Binding (PPB):	88.11%
Volume Distribution (VD):	1.36	Fu:	4.63%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.045
CYP2C19-inhibitor:	0.026	CYP2C19-substrate:	0.919
CYP2C9-inhibitor:	0.063	CYP2C9-substrate:	0.04
CYP2D6-inhibitor:	0.065	CYP2D6-substrate:	0.068
CYP3A4-inhibitor:	0.415	CYP3A4-substrate:	0.896

ADMET: Excretion

Clearance (CL):

4.747

Half-life (T1/2):

0.049

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.993
Drug-inuced Liver Injury (DILI):	0.992	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.01	Maximum Recommended Daily Dose:	0.011
Skin Sensitization:	0.02	Carcinogencity:	0.003
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.009

*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
ENC002129		0.909			D0P8IV		0.297
ENC002857		0.828			D0O3YF		0.296
ENC003559		0.756			D0L9HX		0.292
ENC002627		0.429			D0L7LC		0.205
ENC005449		0.384			D0J7XL		0.172
ENC001481		0.381			D05AFC		0.172
ENC003706		0.314			D09HNR		0.162
ENC003375		0.297			D06YFA		0.159
ENC000998		0.295			D0K7NQ		0.157
ENC003645		0.270			D0KR9U		0.156

*Note: the compound similarity was calculated by RDKIT.