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	Diepoxin kappa
	Molecular Formula	C21H18O8
	IUPAC Name*	(1'S,2'S,3'R,5'R,7'R,10'R,11'S)-2',11'-dihydroxy-10'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodecane]-8'-one
	SMILES	CO[C@@H]1CC(=O)[C@@]23[C@@]([C@H]1O)(O2)[C@H]([C@@H]4[C@H](C35OC6=CC=CC7=C6C(=CC=C7)O5)O4)O
	InChI	InChI=1S/C21H18O8/c1-25-12-8-13(22)20-19(29-20,16(12)23)17(24)15-18(26-15)21(20)27-10-6-2-4-9-5-3-7-11(28-21)14(9)10/h2-7,12,15-18,23-24H,8H2,1H3/t12-,15-,16+,17+,18-,19+,20+/m1/s1
	InChIKey	WGCFPWGLKTUIGC-BTDHYDEWSA-N
	Synonyms	Diepoxin kappa; CHEMBL3342628
	CAS	NA
	PubChem CID	102223267
	ChEMBL ID	CHEMBL3342628

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Naphthalenes Subclass: No Rank at Level Subclass Direct Parent: Naphthalenes	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:	398.4	ALogp:	0.0
HBD:	2	HBA:	8
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	110.0	Aromatic Rings:	7
Heavy Atoms:	29	QED Weighted:	0.676

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.34	MDCK Permeability:	0.00004470
Pgp-inhibitor:	0.007	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.028	20% Bioavailability (F20%):	0.038
30% Bioavailability (F30%):	0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.728	Plasma Protein Binding (PPB):	90.24%
Volume Distribution (VD):	0.571	Fu:	2.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.075	CYP1A2-substrate:	0.859
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.667
CYP2C9-inhibitor:	0.033	CYP2C9-substrate:	0.024
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.177
CYP3A4-inhibitor:	0.075	CYP3A4-substrate:	0.58

ADMET: Excretion

Clearance (CL):

11.187

Half-life (T1/2):

0.62

ADMET: Toxicity

hERG Blockers:	0.044	Human Hepatotoxicity (H-HT):	0.994
Drug-inuced Liver Injury (DILI):	0.983	AMES Toxicity:	0.964
Rat Oral Acute Toxicity:	0.737	Maximum Recommended Daily Dose:	0.116
Skin Sensitization:	0.914	Carcinogencity:	0.811
Eye Corrosion:	0.003	Eye Irritation:	0.034
Respiratory Toxicity:	0.947

*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
ENC002330		0.831			D08CCE		0.254
ENC003239		0.831			D0Q3VE		0.237
ENC001999		0.695			D00JRA		0.216
ENC001988		0.626			D0AZ8C		0.215
ENC002185		0.610			D06TJJ		0.211
ENC003195		0.604			D01TNW		0.211
ENC003194		0.558			D0A0JH		0.207
ENC003197		0.514			D06ALD		0.204
ENC003198		0.505			D09WKB		0.202
ENC003196		0.500			D05MQK		0.201

*Note: the compound similarity was calculated by RDKIT.