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 J
	Molecular Formula	C32H38N2O3
	IUPAC Name*	(1S,7E,9S,11E,13S,16S,17R,18S)-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/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C
	InChI	InChI=1S/C32H38N2O3/c1-19-8-7-9-24-16-21(3)22(4)30-28(17-23-18-33-27-11-6-5-10-26(23)27)34-31(37)32(24,30)29(36)13-12-25(35)15-20(2)14-19/h5-7,9-11,14,16,18-19,22,24,28,30,33H,8,12-13,15,17H2,1-4H3,(H,34,37)/b9-7+,20-14+/t19-,22+,24-,28-,30-,32+/m0/s1
	InChIKey	MYTCOOYZKCVFJE-ZOHYDBOYSA-N
	Synonyms	Penochalasin J
	CAS	NA
	PubChem CID	139590395
	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:	498.7	ALogp:	4.5
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	79.0	Aromatic Rings:	5
Heavy Atoms:	37	QED Weighted:	0.396

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.886	MDCK Permeability:	0.00002320
Pgp-inhibitor:	0.948	Pgp-substrate:	0.997
Human Intestinal Absorption (HIA):	0.09	20% Bioavailability (F20%):	0.872
30% Bioavailability (F30%):	0.031

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.919	Plasma Protein Binding (PPB):	98.16%
Volume Distribution (VD):	1.342	Fu:	2.39%

ADMET: Metabolism

CYP1A2-inhibitor:	0.257	CYP1A2-substrate:	0.27
CYP2C19-inhibitor:	0.956	CYP2C19-substrate:	0.55
CYP2C9-inhibitor:	0.882	CYP2C9-substrate:	0.837
CYP2D6-inhibitor:	0.356	CYP2D6-substrate:	0.731
CYP3A4-inhibitor:	0.967	CYP3A4-substrate:	0.271

ADMET: Excretion

Clearance (CL):

9.338

Half-life (T1/2):

0.291

ADMET: Toxicity

hERG Blockers:	0.164	Human Hepatotoxicity (H-HT):	0.128
Drug-inuced Liver Injury (DILI):	0.294	AMES Toxicity:	0.529
Rat Oral Acute Toxicity:	0.959	Maximum Recommended Daily Dose:	0.962
Skin Sensitization:	0.769	Carcinogencity:	0.62
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.985

*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
ENC003245		0.826			D02DMQ		0.273
ENC005215		0.750			D01TSI		0.268
ENC002680		0.718			D0V3ZA		0.261
ENC002151		0.691			D09NNH		0.261
ENC002679		0.667			D0W7WC		0.255
ENC002681		0.656			D0SP3D		0.254
ENC002442		0.643			D00YLW		0.252
ENC004465		0.626			D09ZIO		0.246
ENC003586		0.626			D0BV3J		0.245
ENC004447		0.618			D0K0KH		0.241

*Note: the compound similarity was calculated by RDKIT.