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 T
	Molecular Formula	C32H38N2O3
	IUPAC Name*	(1S,3E,6S,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
	SMILES	C[C@H]\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C
	InChI	InChI=1S/C32H38N2O3/c1-19-9-7-10-24-16-20(2)22(4)30-27(17-23-18-33-26-12-6-5-11-25(23)26)34-31(37)32(24,30)29(36)14-8-13-28(35)21(3)15-19/h5-8,10-12,14-16,18-19,22,24,27-28,30,33,35H,9,13,17H2,1-4H3,(H,34,37)/b10-7+,14-8+,21-15+/t19-,22+,24-,27-,28-,30-,32+/m0/s1
	InChIKey	KJNZESBAHPOZTI-DYGSJVQXSA-N
	Synonyms	chaetoglobosin T; CHEBI:68738; Cheatoglobosin T; CHEMBL520219; Q27137157; (1S,3E,6S,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione; (3S,3aR,4S,6aS,7E,10S,11E,13S,15E,17aS)-13-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3,3a,4,6a,9,10,13,14-octahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione
	CAS	NA
	PubChem CID	11466145
	ChEMBL ID	CHEMBL520219

*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:	498.7	ALogp:	4.9
HBD:	3	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	82.2	Aromatic Rings:	5
Heavy Atoms:	37	QED Weighted:	0.369

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.936	MDCK Permeability:	0.00000816
Pgp-inhibitor:	0.064	Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.054	20% Bioavailability (F20%):	0.209
30% Bioavailability (F30%):	0.159

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.893	Plasma Protein Binding (PPB):	97.77%
Volume Distribution (VD):	1.581	Fu:	3.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.216	CYP1A2-substrate:	0.329
CYP2C19-inhibitor:	0.93	CYP2C19-substrate:	0.587
CYP2C9-inhibitor:	0.796	CYP2C9-substrate:	0.552
CYP2D6-inhibitor:	0.494	CYP2D6-substrate:	0.783
CYP3A4-inhibitor:	0.963	CYP3A4-substrate:	0.275

ADMET: Excretion

Clearance (CL):

8.541

Half-life (T1/2):

0.081

ADMET: Toxicity

hERG Blockers:	0.038	Human Hepatotoxicity (H-HT):	0.284
Drug-inuced Liver Injury (DILI):	0.186	AMES Toxicity:	0.22
Rat Oral Acute Toxicity:	0.968	Maximum Recommended Daily Dose:	0.993
Skin Sensitization:	0.433	Carcinogencity:	0.368
Eye Corrosion:	0.003	Eye Irritation:	0.009
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
ENC002679		0.826			D02DMQ		0.264
ENC003245		0.750			D0W7WC		0.255
ENC005215		0.750			D01TSI		0.254
ENC003856		0.691			D05EJG		0.248
ENC002440		0.643			D09NNH		0.247
ENC002953		0.643			D0V3ZA		0.247
ENC004473		0.626			D0BV3J		0.245
ENC002120		0.621			D0SP3D		0.241
ENC003226		0.606			D00YLW		0.234
ENC002955		0.606			D02XIY		0.227

*Note: the compound similarity was calculated by RDKIT.