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	Corynebactin
	Molecular Formula	C39H42N6O18
	IUPAC Name*	N-[2-[[(2R,3S,6R,7S,10R,11S)-7,11-bis[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-2-oxoethyl]-2,3-dihydroxybenzamide
	SMILES	C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O
	InChI	InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/t16-,17-,18-,28+,29+,30+/m1/s1
	InChIKey	RCQTVEFBFUNTGM-BDVHUIKKSA-N
	Synonyms	Corynebactin; Bacillibactin; 95536-41-7; 36PG6K45CP; N,N',N''-{[(2R,3S,6R,7S,10R,11S)-2,6,10-trimethyl-4,8,12-trioxo-1,5,9-trioxacyclododecane-3,7,11-triyl]tris[imino(2-oxoethane-2,1-diyl)]}tris(2,3-dihydroxybenzamide); 9-Gln-beta-lipotropin; beta-Lipotropin, gln(9)-; 9-Glutamine-beta-lipotropin; beta-Lipotropin, glutamine(9)-; UNII-36PG6K45CP; SCHEMBL18913548; CHEBI:31432; DTXSID101045559; 95536-04-2; 2,3-dihydroxybenzoate-glycine-threonine trimeric ester; Q14931586; L-THREONINE, N-(2,3-DIHYDROXYBENZOYL)GLYCYL-, TRIMOL. (2->2'),(2'->2''),(2''->2)-TRILACTONE; N-(2-(((2R,3S,6R,7S,10R,11S)-7,11-BIS((2-((2,3-DIHYDROXYBENZOYL)AMINO)ACETYL)AMINO)-2,6,10-TRIMETHYL-4,8,12-TRIOXO-1,5,9-TRIOXACYCLODODEC-3-YL)AMINO)-2-OXOETHYL)-2,3-DIHYDROXYBENZAMIDE
	CAS	95536-41-7
	PubChem CID	125349
	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:	882.8	ALogp:	1.6
HBD:	12	HBA:	18
Rotatable Bonds:	12	Lipinski's rule of five:	Rejected
Polar Surface Area:	375.0	Aromatic Rings:	4
Heavy Atoms:	63	QED Weighted:	0.055

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-7.213	MDCK Permeability:	0.00000428
Pgp-inhibitor:	0.549	Pgp-substrate:	0.555
Human Intestinal Absorption (HIA):	0.237	20% Bioavailability (F20%):	0.957
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.016	Plasma Protein Binding (PPB):	91.15%
Volume Distribution (VD):	0.374	Fu:	19.25%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.002
CYP2C19-inhibitor:	0.076	CYP2C19-substrate:	0.019
CYP2C9-inhibitor:	0.432	CYP2C9-substrate:	0.274
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.078
CYP3A4-inhibitor:	0.33	CYP3A4-substrate:	0.006

ADMET: Excretion

Clearance (CL):

2.782

Half-life (T1/2):

0.958

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.057
Drug-inuced Liver Injury (DILI):	0.196	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0	Maximum Recommended Daily Dose:	0
Skin Sensitization:	0.035	Carcinogencity:	0.005
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.002

*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
ENC001503		0.287			D0P4VX		0.242
ENC001023		0.284			D0U4YG		0.232
ENC001502		0.279			D0E2OU		0.229
ENC000483		0.276			D0X7IT		0.220
ENC004290		0.245			D07IPB		0.217
ENC003353		0.239			D05HPI		0.216
ENC001968		0.229			D04VEJ		0.212
ENC001969		0.229			D0AZ8C		0.212
ENC005075		0.229			D0T5XN		0.211
ENC004764		0.229			D09PZZ		0.211

*Note: the compound similarity was calculated by RDKIT.