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 U
	Molecular Formula	C32H36N2O5
	IUPAC Name*	(1R,4R,8R,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-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@@H]5[C@@H]1C(=C(C5=O)O)C)C(=O)N[C@H]4CC6=CNC7=CC=CC=C76)C)C
	InChI	InChI=1S/C32H36N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,33,36H,8,12-13H2,1-4H3,(H,34,38)/b10-7+/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1
	InChIKey	MRENMDHAGXAXRK-QFHPAQOTSA-N
	Synonyms	Chaetoglobosin U; CHEBI:68733; CHEMBL448756; Q27137152; (1R,4R,8R,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione; (3aR,5aR,8S,8aR,9S,9aR,10aS,10bR,11E,14S,14aR)-2-hydroxy-8-(1H-indol-3-ylmethyl)-1,9,9a,14-tetramethyl-3a,4,7,8,8a,9,9a,10a,10b,13,14,14a-dodecahydro-3H-cyclopenta[7,8]cyclodeca[1,2-d]oxireno[f]isoindole-3,5,6-trione
	CAS	882516-41-8
	PubChem CID	11570022
	ChEMBL ID	CHEMBL448756

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Alkaloids and derivatives Class: Cytochalasans Subclass: Chaetoglobosins Direct Parent: Chaetoglobosins	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:	3.6
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	112.0	Aromatic Rings:	7
Heavy Atoms:	39	QED Weighted:	0.29

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.847	MDCK Permeability:	0.00001450
Pgp-inhibitor:	0.998	Pgp-substrate:	0.084
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.033
30% Bioavailability (F30%):	0.221

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.422	Plasma Protein Binding (PPB):	97.42%
Volume Distribution (VD):	0.346	Fu:	3.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.055	CYP1A2-substrate:	0.716
CYP2C19-inhibitor:	0.597	CYP2C19-substrate:	0.754
CYP2C9-inhibitor:	0.393	CYP2C9-substrate:	0.073
CYP2D6-inhibitor:	0.483	CYP2D6-substrate:	0.21
CYP3A4-inhibitor:	0.946	CYP3A4-substrate:	0.473

ADMET: Excretion

Clearance (CL):

7.55

Half-life (T1/2):

0.254

ADMET: Toxicity

hERG Blockers:	0.184	Human Hepatotoxicity (H-HT):	0.263
Drug-inuced Liver Injury (DILI):	0.242	AMES Toxicity:	0.021
Rat Oral Acute Toxicity:	0.868	Maximum Recommended Daily Dose:	0.937
Skin Sensitization:	0.281	Carcinogencity:	0.179
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.966

*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
ENC002678		0.779			D0V3ZA		0.268
ENC004469		0.722			D0W7WC		0.264
ENC004470		0.717			D01TSI		0.261
ENC003586		0.703			D09NNH		0.261
ENC004465		0.690			D0SP3D		0.260
ENC004473		0.664			D02DMQ		0.238
ENC002646		0.632			D05EJG		0.238
ENC004447		0.561			D05MQK		0.237
ENC002120		0.553			D09ZIO		0.229
ENC002681		0.550			D00YLW		0.226

*Note: the compound similarity was calculated by RDKIT.