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 A
	Molecular Formula	C32H36N2O5
	IUPAC Name*	(1R,3E,6R,7Z,9S,11E,13R,14S,16R,17S,18R)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
	SMILES	C[C@H]/1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C
	InChI	InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14-/t17-,19-,22-,24?,27-,28+,29-,31+,32+/m0/s1
	InChIKey	OUMWCYMRLMEZJH-ZFZZSEHSSA-N
	Synonyms	Chaetoglobosin A; 73AYL68TNX; NSC-366739; 50335-03-0
	CAS	50335-03-0
	PubChem CID	165411882
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Indoles Direct Parent: 3-alkylindoles	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:	3.7
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	112.0	Aromatic Rings:	6
Heavy Atoms:	39	QED Weighted:	0.302

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.753	MDCK Permeability:	0.00001480
Pgp-inhibitor:	0.998	Pgp-substrate:	0.048
Human Intestinal Absorption (HIA):	0.018	20% Bioavailability (F20%):	0.071
30% Bioavailability (F30%):	0.188

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.104	Plasma Protein Binding (PPB):	95.79%
Volume Distribution (VD):	0.29	Fu:	2.66%

ADMET: Metabolism

CYP1A2-inhibitor:	0.053	CYP1A2-substrate:	0.389
CYP2C19-inhibitor:	0.676	CYP2C19-substrate:	0.566
CYP2C9-inhibitor:	0.635	CYP2C9-substrate:	0.139
CYP2D6-inhibitor:	0.157	CYP2D6-substrate:	0.148
CYP3A4-inhibitor:	0.944	CYP3A4-substrate:	0.404

ADMET: Excretion

Clearance (CL):

4.45

Half-life (T1/2):

0.458

ADMET: Toxicity

hERG Blockers:	0.208	Human Hepatotoxicity (H-HT):	0.904
Drug-inuced Liver Injury (DILI):	0.54	AMES Toxicity:	0.108
Rat Oral Acute Toxicity:	0.779	Maximum Recommended Daily Dose:	0.912
Skin Sensitization:	0.154	Carcinogencity:	0.076
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.928

*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
ENC002120		0.840			D01TSI		0.268
ENC003586		0.802			D0V3ZA		0.261
ENC006149		0.787			D09NNH		0.254
ENC002440		0.779			D0SP3D		0.254
ENC004470		0.744			D02DMQ		0.247
ENC003226		0.722			D0W7WC		0.247
ENC002646		0.708			D0BV3J		0.246
ENC004465		0.703			D05EJG		0.238
ENC003229		0.669			D0NG7O		0.225
ENC002166		0.664			D0R5OS		0.224

*Note: the compound similarity was calculated by RDKIT.