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	(1S,4S,5S,9R,11S,14S,15R,19R)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,16-diene-2,8,12,18-tetrone
	Molecular Formula	C18H16N2O6S2
	IUPAC Name*	(1S,4S,5S,9R,11S,14S,15R,19R)-5,15-dihydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosa-6,16-diene-2,8,12,18-tetrone
	SMILES	C1[C@@H]2[C@@H]([C@@H](C=CC2=O)O)N3[C@@]14C(=O)N5[C@H]6[C@@H](C[C@@]5(C3=O)SS4)C(=O)C=C[C@@H]6O
	InChI	InChI=1S/C18H16N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-8,11-14,23-24H,5-6H2/t7-,8-,11-,12+,13-,14-,17-,18-/m0/s1
	InChIKey	RCODXLGTKJXDNC-ZSWOQMQUSA-N
	Synonyms	Epicorazine A
	CAS	NA
	PubChem CID	139589132
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Diazinanes Subclass: Piperazines Direct Parent: Epipolythiodioxopiperazin	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:	420.5	ALogp:	-1.7
HBD:	2	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	166.0	Aromatic Rings:	7
Heavy Atoms:	28	QED Weighted:	0.513

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.19	MDCK Permeability:	0.00001840
Pgp-inhibitor:	0.875	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.161

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.058	Plasma Protein Binding (PPB):	43.51%
Volume Distribution (VD):	0.474	Fu:	55.37%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.114
CYP2C19-inhibitor:	0.153	CYP2C19-substrate:	0.334
CYP2C9-inhibitor:	0.788	CYP2C9-substrate:	0.593
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.07
CYP3A4-inhibitor:	0.191	CYP3A4-substrate:	0.975

ADMET: Excretion

Clearance (CL):

10.874

Half-life (T1/2):

0.405

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.135
Drug-inuced Liver Injury (DILI):	0.996	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.973	Maximum Recommended Daily Dose:	0.411
Skin Sensitization:	0.603	Carcinogencity:	0.402
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.046

*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
ENC004752		0.481			D0WE3O		0.190
ENC003596		0.455			D0U7GK		0.180
ENC003573		0.333			D0W7RJ		0.180
ENC002661		0.311			D03IKT		0.177
ENC003671		0.311			D00GOS		0.177
ENC000134		0.295			D0F1EX		0.177
ENC003617		0.286			D03DIG		0.175
ENC003673		0.281			D0I5DS		0.171
ENC005849		0.279			D0V9DZ		0.171
ENC003788		0.279			D0CZ1Q		0.171

*Note: the compound similarity was calculated by RDKIT.