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 B1
	Molecular Formula	C34H59N3O9
	IUPAC Name*	(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(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(C)C)C)C(C)C)C(C)C)C)C(C)C
	InChI	InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1
	InChIKey	UQCSETXJXJTMKO-UMURLBKASA-N
	Synonyms	Enniatin B1; 19914-20-6; I1MZD05X9S; (3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone; Cyclo((2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl); Cyclo[(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-isoleucyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl-(2R)-2-hydroxy-3-methylbutanoyl-N-methyl-L-valyl]; UNII-I1MZD05X9S; CHEMBL446318; DTXSID70891861; HY-N3807; ZINC49823175; BE162723; CS-0024255; J-012868; Q27280257
	CAS	19914-20-6
	PubChem CID	11262300
	ChEMBL ID	CHEMBL446318

*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:	653.8	ALogp:	6.9
HBD:	0	HBA:	9
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	140.0	Aromatic Rings:	1
Heavy Atoms:	46	QED Weighted:	0.291

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.18	MDCK Permeability:	0.00003790
Pgp-inhibitor:	1	Pgp-substrate:	0.051
Human Intestinal Absorption (HIA):	0.908	20% Bioavailability (F20%):	0.089
30% Bioavailability (F30%):	0.396

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.038	Plasma Protein Binding (PPB):	90.33%
Volume Distribution (VD):	1.26	Fu:	3.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.052
CYP2C19-inhibitor:	0.026	CYP2C19-substrate:	0.928
CYP2C9-inhibitor:	0.058	CYP2C9-substrate:	0.041
CYP2D6-inhibitor:	0.068	CYP2D6-substrate:	0.076
CYP3A4-inhibitor:	0.443	CYP3A4-substrate:	0.914

ADMET: Excretion

Clearance (CL):

5.968

Half-life (T1/2):

0.047

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.981
Drug-inuced Liver Injury (DILI):	0.988	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.009	Maximum Recommended Daily Dose:	0.012
Skin Sensitization:	0.018	Carcinogencity:	0.002
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.012

*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
ENC002857		0.911			D0O3YF		0.297
ENC000948		0.909			D0L9HX		0.294
ENC003559		0.832			D0P8IV		0.293
ENC002627		0.429			D0L7LC		0.201
ENC005449		0.424			D05AFC		0.181
ENC001481		0.383			D0J7XL		0.175
ENC003706		0.355			D09HNR		0.170
ENC003645		0.309			D0K7NQ		0.168
ENC003271		0.298			D08FJL		0.165
ENC003375		0.293			D02SBQ		0.164

*Note: the compound similarity was calculated by RDKIT.