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	Epoxyjanthitrem I
	Molecular Formula	C39H51NO7
	IUPAC Name*	[13-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.021,29.022,27]dotriaconta-1(18),19,21(29),26,30-pentaen-9-yl]acetate
	SMILES	CC(=O)OC1C(C(C)(C)O)OC2CCC3(C)C4(C)c5[nH]c6cc7c(cc6c5CC4CCC3(O)C23OC13)CC1C7=CC(C)(C)OC1(C)C
	InChI	InChI=1S/C39H51NO7/c1-19(41)44-29-31(34(4,5)42)45-28-11-12-36(8)37(9)21(10-13-38(36,43)39(28)32(29)46-39)16-24-23-14-20-15-26-25(18-33(2,3)47-35(26,6)7)22(20)17-27(23)40-30(24)37/h14,17-18,21,26,28-29,31-32,40,42-43H,10-13,15-16H2,1-9H3/t21?,26?,28?,29-,31+,32-,36-,37-,38+,39+/m1/s1
	InChIKey	PIUNYKDDCZGGMI-IZKGHWMTSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	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:	645.84	ALogp:	5.7
HBD:	3	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	113.5	Aromatic Rings:	9
Heavy Atoms:	47	QED Weighted:	0.279

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.074	MDCK Permeability:	0.00001510
Pgp-inhibitor:	1	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.306	20% Bioavailability (F20%):	0.097
30% Bioavailability (F30%):	0.852

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.743	Plasma Protein Binding (PPB):	95.29%
Volume Distribution (VD):	1.982	Fu:	4.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.59
CYP2C19-inhibitor:	0.045	CYP2C19-substrate:	0.698
CYP2C9-inhibitor:	0.32	CYP2C9-substrate:	0.073
CYP2D6-inhibitor:	0.122	CYP2D6-substrate:	0.594
CYP3A4-inhibitor:	0.503	CYP3A4-substrate:	0.875

ADMET: Excretion

Clearance (CL):

5.762

Half-life (T1/2):

0.01

ADMET: Toxicity

hERG Blockers:	0.745	Human Hepatotoxicity (H-HT):	0.401
Drug-inuced Liver Injury (DILI):	0.035	AMES Toxicity:	0.023
Rat Oral Acute Toxicity:	0.982	Maximum Recommended Daily Dose:	0.938
Skin Sensitization:	0.017	Carcinogencity:	0.815
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.986

*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
ENC001966		0.514			D0H2MO		0.231
ENC003931		0.491			D0OT9S		0.226
ENC003930		0.491			D0V6OA		0.221
ENC003787		0.478			D0W9MM		0.220
ENC002013		0.475			D0X7XG		0.219
ENC003929		0.469			D0W2EK		0.219
ENC002359		0.434			D01HTL		0.214
ENC003875		0.429			D02JNM		0.213
ENC003834		0.404			D09QVV		0.212
ENC001508		0.402			D03ZZK		0.212

*Note: the compound similarity was calculated by RDKIT.