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	bionectin B
	Molecular Formula	C24H22N4O4S2
	IUPAC Name*	(1S,2S,3R,11R,14S)-2-hydroxy-14-(1-hydroxyethyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
	SMILES	CC([C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C6=CNC7=CC=CC=C76)O
	InChI	InChI=1S/C24H22N4O4S2/c1-12(29)23-21(32)28-19-22(14-8-4-6-10-17(14)26-19,15-11-25-16-9-5-3-7-13(15)16)18(30)24(28,34-33-23)20(31)27(23)2/h3-12,18-19,25-26,29-30H,1-2H3/t12?,18-,19+,22+,23-,24-/m0/s1
	InChIKey	RXMWCUHVQJFPOO-SOUSOVJZSA-N
	Synonyms	bionectin B; CHEMBL517479; (1S,2S,3R,11R,14S)-2-hydroxy-14-(1-hydroxyethyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
	CAS	NA
	PubChem CID	16099559
	ChEMBL ID	CHEMBL517479

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyrroloindoles Direct Parent: Pyrroloindoles	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:	494.6	ALogp:	2.3
HBD:	4	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	160.0	Aromatic Rings:	8
Heavy Atoms:	34	QED Weighted:	0.406

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.569	MDCK Permeability:	0.00000624
Pgp-inhibitor:	0.019	Pgp-substrate:	0.133
Human Intestinal Absorption (HIA):	0.021	20% Bioavailability (F20%):	0.046
30% Bioavailability (F30%):	0.927

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.314	Plasma Protein Binding (PPB):	83.66%
Volume Distribution (VD):	0.811	Fu:	10.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.059	CYP1A2-substrate:	0.178
CYP2C19-inhibitor:	0.945	CYP2C19-substrate:	0.913
CYP2C9-inhibitor:	0.963	CYP2C9-substrate:	0.887
CYP2D6-inhibitor:	0.498	CYP2D6-substrate:	0.133
CYP3A4-inhibitor:	0.928	CYP3A4-substrate:	0.968

ADMET: Excretion

Clearance (CL):

8.825

Half-life (T1/2):

0.077

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.112
Drug-inuced Liver Injury (DILI):	0.978	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.939	Maximum Recommended Daily Dose:	0.628
Skin Sensitization:	0.772	Carcinogencity:	0.589
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.173

*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
ENC003992		0.810			D09NNH		0.287
ENC003530		0.609			D0V3ZA		0.281
ENC003381		0.527			D01TSI		0.281
ENC004849		0.516			D0QV5T		0.279
ENC003490		0.510			D0E3OF		0.278
ENC004848		0.461			D0BV3J		0.275
ENC003176		0.445			D0SP3D		0.272
ENC003382		0.437			D08FTG		0.272
ENC003588		0.429			D0E4DW		0.269
ENC006112		0.388			D0J5YC		0.267

*Note: the compound similarity was calculated by RDKIT.