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 A1
	Molecular Formula	C35H61N3O9
	IUPAC Name*	(3S,6R,9S,12R,15S,18R)-3,9-bis[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
	SMILES	CC[C@H](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@@H](C)CC)C)C(C)C)C(C)C)C)C(C)C
	InChI	InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26-,27+,28+,29+/m0/s1
	InChIKey	OWUREPXBPJFMOK-CIRFPNLUSA-N
	Synonyms	Enniatin A1; 4530-21-6; Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl); 39458RI529; (3S,6R,9S,12R,15S,18R)-3,9-bis[(2S)-butan-2-yl]-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone; (3S,6R,9S,12R,15S,18R)-3,9-di[(2S)-butan-2-yl]-6,12,15,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone; CHEBI:64652; DTXSID50891864; UNII-39458RI529; ZINC87528960; BE162721; Q27133363
	CAS	4530-21-6
	PubChem CID	57339253
	ChEMBL ID	CHEMBL450707

*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:	667.9	ALogp:	7.3
HBD:	0	HBA:	9
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	140.0	Aromatic Rings:	1
Heavy Atoms:	47	QED Weighted:	0.269

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.13	MDCK Permeability:	0.00003010
Pgp-inhibitor:	1	Pgp-substrate:	0.029
Human Intestinal Absorption (HIA):	0.857	20% Bioavailability (F20%):	0.307
30% Bioavailability (F30%):	0.442

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.033	Plasma Protein Binding (PPB):	92.05%
Volume Distribution (VD):	1.243	Fu:	2.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.058
CYP2C19-inhibitor:	0.027	CYP2C19-substrate:	0.933
CYP2C9-inhibitor:	0.061	CYP2C9-substrate:	0.028
CYP2D6-inhibitor:	0.06	CYP2D6-substrate:	0.075
CYP3A4-inhibitor:	0.479	CYP3A4-substrate:	0.914

ADMET: Excretion

Clearance (CL):

6.167

Half-life (T1/2):

0.04

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.983
Drug-inuced Liver Injury (DILI):	0.987	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.011	Maximum Recommended Daily Dose:	0.011
Skin Sensitization:	0.027	Carcinogencity:	0.006
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.021

*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
ENC003559		0.913			D0O3YF		0.294
ENC002129		0.911			D0L9HX		0.291
ENC000948		0.828			D0P8IV		0.281
ENC005449		0.465			D0L7LC		0.198
ENC002627		0.430			D05AFC		0.190
ENC003706		0.388			D0J7XL		0.177
ENC001481		0.384			D09HNR		0.173
ENC003645		0.341			D0K7NQ		0.170
ENC003271		0.330			D08FJL		0.167
ENC003254		0.286			D02SBQ		0.167

*Note: the compound similarity was calculated by RDKIT.