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 F
	Molecular Formula	C32H38N2O5
	IUPAC Name*	(1S,6R,7Z,9S,11Z,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-7,11-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)CCC(=O)[C@@H](/C(=C1)/C)O)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C
	InChI	InChI=1S/C32H38N2O5/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/h5-7,9-11,14,16-17,19,22,24,27-29,33,37H,8,12-13,15H2,1-4H3,(H,34,38)/b10-7-,18-14-/t17-,19-,22-,24?,27-,28+,29-,31+,32-/m0/s1
	InChIKey	NHUOPFQUMNXHQK-CVVPHCIWSA-N
	Synonyms	Penochalasin F
	CAS	NA
	PubChem CID	139583495
	ChEMBL ID	NA

*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:	530.7	ALogp:	3.4
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:	0.297

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.833	MDCK Permeability:	0.00001690
Pgp-inhibitor:	0.993	Pgp-substrate:	0.36
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.121
30% Bioavailability (F30%):	0.687

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.951	Plasma Protein Binding (PPB):	93.61%
Volume Distribution (VD):	0.425	Fu:	5.33%

ADMET: Metabolism

CYP1A2-inhibitor:	0.069	CYP1A2-substrate:	0.559
CYP2C19-inhibitor:	0.783	CYP2C19-substrate:	0.706
CYP2C9-inhibitor:	0.701	CYP2C9-substrate:	0.222
CYP2D6-inhibitor:	0.281	CYP2D6-substrate:	0.342
CYP3A4-inhibitor:	0.957	CYP3A4-substrate:	0.525

ADMET: Excretion

Clearance (CL):

10.098

Half-life (T1/2):

0.709

ADMET: Toxicity

hERG Blockers:	0.277	Human Hepatotoxicity (H-HT):	0.305
Drug-inuced Liver Injury (DILI):	0.321	AMES Toxicity:	0.101
Rat Oral Acute Toxicity:	0.498	Maximum Recommended Daily Dose:	0.917
Skin Sensitization:	0.392	Carcinogencity:	0.333
Eye Corrosion:	0.003	Eye Irritation:	0.008
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
ENC004470		0.832			D0V3ZA		0.268
ENC004465		0.817			D01TSI		0.268
ENC004473		0.802			D09NNH		0.261
ENC002681		0.779			D0SP3D		0.260
ENC003245		0.748			D02DMQ		0.255
ENC002166		0.703			D0W7WC		0.247
ENC002646		0.682			D00YLW		0.243
ENC002120		0.672			D05EJG		0.238
ENC002442		0.656			D09ZIO		0.235
ENC006149		0.652			D06CWH		0.231

*Note: the compound similarity was calculated by RDKIT.