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	Chaetoglobosin E
	Molecular Formula	C32H38N2O5
	IUPAC Name*	(1R,5S,7E,9S,11E,13R,14S,17R,18S)-5,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,15-triene-2,6,20-trione
	SMILES	C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O
	InChI	InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,23,25-26,28,30,33,35,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,26-,28-,30+,32+/m0/s1
	InChIKey	FPNAKNFLJIQADW-CNYNBRRPSA-N
	Synonyms	Chaetoglobosin E; CHEBI:68731; 55945-74-9; Cheatoglobosin E; SCHEMBL33710; CHEMBL505481; FPNAKNFLJIQADW-CNYNBRRPSA-; DTXSID001098862; Q27137150; (1E,4S,5E,8S,11aR,14S,14aR,17S,17aR)-3,3a,6,6a,9,10,15,16-Octahydro-6,14-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-1H-cyclotridec[d]isoindole-1,13,17(2H,14H)-trione; (1R,5S,7E,9S,11E,13R,14S,17R,18S)-5,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,15-triene-2,6,20-trione; (3S,3aR,6S,6aR,7E,10S,11E,14S,17aR)-6,14-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,15,16-octahydro-1H-cyclotrideca[d]isoindole-1,13,17(2H,14H)-trione
	CAS	55945-74-9
	PubChem CID	23259929
	ChEMBL ID	CHEMBL505481

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Isoindoles and derivative Subclass: Isoindolines Direct Parent: Isoindolones	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:	530.7	ALogp:	2.9
HBD:	4	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	120.0	Aromatic Rings:	5
Heavy Atoms:	39	QED Weighted:	0.334

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.988	MDCK Permeability:	0.00001180
Pgp-inhibitor:	0.992	Pgp-substrate:	0.993
Human Intestinal Absorption (HIA):	0.032	20% Bioavailability (F20%):	0.023
30% Bioavailability (F30%):	0.197

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.147	Plasma Protein Binding (PPB):	96.87%
Volume Distribution (VD):	0.4	Fu:	2.60%

ADMET: Metabolism

CYP1A2-inhibitor:	0.054	CYP1A2-substrate:	0.401
CYP2C19-inhibitor:	0.81	CYP2C19-substrate:	0.702
CYP2C9-inhibitor:	0.71	CYP2C9-substrate:	0.898
CYP2D6-inhibitor:	0.147	CYP2D6-substrate:	0.507
CYP3A4-inhibitor:	0.951	CYP3A4-substrate:	0.349

ADMET: Excretion

Clearance (CL):

8.958

Half-life (T1/2):

0.338

ADMET: Toxicity

hERG Blockers:	0.123	Human Hepatotoxicity (H-HT):	0.754
Drug-inuced Liver Injury (DILI):	0.16	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.687	Maximum Recommended Daily Dose:	0.937
Skin Sensitization:	0.409	Carcinogencity:	0.038
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.692

*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
ENC002441		0.815			D02DMQ		0.265
ENC004447		0.785			D01TSI		0.262
ENC003226		0.742			D0W7WC		0.257
ENC004470		0.722			D0V3ZA		0.255
ENC004469		0.714			D09NNH		0.255
ENC002955		0.701			D0SP3D		0.255
ENC002442		0.662			D09ZIO		0.254
ENC002681		0.649			D05EJG		0.240
ENC002682		0.636			D05MQK		0.239
ENC005215		0.634			D00YLW		0.236

*Note: the compound similarity was calculated by RDKIT.