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	Penochalasin G
	Molecular Formula	C32H38N2O4
	IUPAC Name*	(1S,6R,7Z,9S,11Z,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,5,20-trione
	SMILES	C[C@H]/1C/C=C\[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)[C@@H](/C(=C1)/C)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/h5-7,9-11,14-15,17-18,21,23,26,29-30,33,37H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7-,20-14-/t18-,21+,23-,26-,29-,30+,32+/m0/s1
	InChIKey	TYTBBVIHCPHNMB-DAKFFITJSA-N
	Synonyms	Penochalasin G
	CAS	NA
	PubChem CID	102250704
	ChEMBL ID	NA

*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:	4.0
HBD:	3	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	99.3	Aromatic Rings:	5
Heavy Atoms:	38	QED Weighted:	0.377

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.878	MDCK Permeability:	0.00001740
Pgp-inhibitor:	0.441	Pgp-substrate:	0.988
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.883
30% Bioavailability (F30%):	0.075

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.957	Plasma Protein Binding (PPB):	97.83%
Volume Distribution (VD):	0.57	Fu:	1.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.275	CYP1A2-substrate:	0.537
CYP2C19-inhibitor:	0.948	CYP2C19-substrate:	0.666
CYP2C9-inhibitor:	0.874	CYP2C9-substrate:	0.551
CYP2D6-inhibitor:	0.498	CYP2D6-substrate:	0.762
CYP3A4-inhibitor:	0.974	CYP3A4-substrate:	0.356

ADMET: Excretion

Clearance (CL):

12.48

Half-life (T1/2):

0.523

ADMET: Toxicity

hERG Blockers:	0.134	Human Hepatotoxicity (H-HT):	0.091
Drug-inuced Liver Injury (DILI):	0.223	AMES Toxicity:	0.43
Rat Oral Acute Toxicity:	0.839	Maximum Recommended Daily Dose:	0.925
Skin Sensitization:	0.598	Carcinogencity:	0.549
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.982

*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
ENC003856		0.826			D02DMQ		0.269
ENC005215		0.812			D01TSI		0.265
ENC002681		0.783			D0W7WC		0.260
ENC002151		0.750			D0V3ZA		0.258
ENC003586		0.748			D09NNH		0.258
ENC002679		0.724			D0SP3D		0.251
ENC002680		0.720			D00YLW		0.248
ENC002442		0.672			D09ZIO		0.244
ENC002440		0.646			D05EJG		0.244
ENC004447		0.646			D0BV3J		0.242

*Note: the compound similarity was calculated by RDKIT.