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	Cytoglobosin D
	Molecular Formula	C32H38N2O4
	IUPAC Name*	(1S,3E,5S,6R,7E,9S,11E,13S,16S,17R,18S)-5,6-dihydroxy-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@@H]([C@@H](/C(=C1)/C)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C
	InChI	InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26-27,29-30,33,35,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,27-,29-,30+,32+/m0/s1
	InChIKey	PSEVHIVYAHBJDR-HMIIDTQCSA-N
	Synonyms	Cytoglobosin D; CHEMBL1098275; HY-N10202; CS-0372632
	CAS	NA
	PubChem CID	46209919
	ChEMBL ID	CHEMBL1098275

*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:	514.7	ALogp:	3.8
HBD:	4	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	102.0	Aromatic Rings:	5
Heavy Atoms:	38	QED Weighted:	0.337

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.878	MDCK Permeability:	0.00001870
Pgp-inhibitor:	0.962	Pgp-substrate:	0.981
Human Intestinal Absorption (HIA):	0.044	20% Bioavailability (F20%):	0.059
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.906	Plasma Protein Binding (PPB):	99.14%
Volume Distribution (VD):	0.387	Fu:	1.89%

ADMET: Metabolism

CYP1A2-inhibitor:	0.292	CYP1A2-substrate:	0.459
CYP2C19-inhibitor:	0.949	CYP2C19-substrate:	0.643
CYP2C9-inhibitor:	0.868	CYP2C9-substrate:	0.602
CYP2D6-inhibitor:	0.473	CYP2D6-substrate:	0.695
CYP3A4-inhibitor:	0.972	CYP3A4-substrate:	0.306

ADMET: Excretion

Clearance (CL):

8.393

Half-life (T1/2):

0.139

ADMET: Toxicity

hERG Blockers:	0.125	Human Hepatotoxicity (H-HT):	0.119
Drug-inuced Liver Injury (DILI):	0.229	AMES Toxicity:	0.344
Rat Oral Acute Toxicity:	0.891	Maximum Recommended Daily Dose:	0.942
Skin Sensitization:	0.505	Carcinogencity:	0.559
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.983

*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
ENC002151		0.826			D02DMQ		0.252
ENC005215		0.797			D0W7WC		0.252
ENC002953		0.783			D01TSI		0.245
ENC002955		0.740			D05EJG		0.244
ENC003245		0.724			D0BV3J		0.242
ENC002440		0.685			D0SP3D		0.238
ENC003856		0.667			D09NNH		0.238
ENC002120		0.649			D0V3ZA		0.238
ENC003226		0.634			D02XIY		0.225
ENC002682		0.634			D00YLW		0.222

*Note: the compound similarity was calculated by RDKIT.