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 G
	Molecular Formula	C32H36N2O5
	IUPAC Name*	(1R,7E,9S,11E,13R,14S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,15-triene-2,5,6,20-tetrone
	SMILES	C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O
	InChI	InChI=1S/C32H36N2O5/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/h5-7,9-11,14,16-17,23,25,28,30,33,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,28-,30+,32+/m0/s1
	InChIKey	COZBDBUQXIMMKP-RWFPWACCSA-N
	Synonyms	Chaetoglobosin G; CHEBI:68813; Cheatoglobosin G; 65773-98-0; SCHEMBL33632; CHEMBL486257; Q27137191; (1R,7E,9S,11E,13R,14S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,15-triene-2,5,6,20-tetrone; (3S,3aR,6S,6aR,7E,10S,11E,17aR)-6-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,6,6a,9,10,15,16-octahydro-1H-cyclotrideca[d]isoindole-1,13,14,17(2H)-tetrone
	CAS	NA
	PubChem CID	23259924
	ChEMBL ID	CHEMBL486257

*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:	528.6	ALogp:	2.6
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	116.0	Aromatic Rings:	5
Heavy Atoms:	39	QED Weighted:	0.295

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.995	MDCK Permeability:	0.00001110
Pgp-inhibitor:	0.99	Pgp-substrate:	0.991
Human Intestinal Absorption (HIA):	0.034	20% Bioavailability (F20%):	0.025
30% Bioavailability (F30%):	0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.044	Plasma Protein Binding (PPB):	98.53%
Volume Distribution (VD):	0.737	Fu:	2.94%

ADMET: Metabolism

CYP1A2-inhibitor:	0.077	CYP1A2-substrate:	0.434
CYP2C19-inhibitor:	0.887	CYP2C19-substrate:	0.761
CYP2C9-inhibitor:	0.869	CYP2C9-substrate:	0.832
CYP2D6-inhibitor:	0.204	CYP2D6-substrate:	0.199
CYP3A4-inhibitor:	0.95	CYP3A4-substrate:	0.321

ADMET: Excretion

Clearance (CL):

6.285

Half-life (T1/2):

0.177

ADMET: Toxicity

hERG Blockers:	0.24	Human Hepatotoxicity (H-HT):	0.338
Drug-inuced Liver Injury (DILI):	0.218	AMES Toxicity:	0.452
Rat Oral Acute Toxicity:	0.699	Maximum Recommended Daily Dose:	0.959
Skin Sensitization:	0.863	Carcinogencity:	0.051
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.934

*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
ENC002443		0.815			D09ZIO		0.259
ENC002442		0.785			D0W7WC		0.257
ENC004465		0.722			D02DMQ		0.257
ENC002680		0.709			D01TSI		0.255
ENC003226		0.701			D0SP3D		0.249
ENC004469		0.688			D09NNH		0.249
ENC002955		0.662			D0V3ZA		0.249
ENC002681		0.636			D01XDL		0.241
ENC004447		0.636			D05EJG		0.240
ENC003245		0.621			D05MQK		0.239

*Note: the compound similarity was calculated by RDKIT.