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	Cytochalasin e
	Molecular Formula	C28H33NO7
	IUPAC Name*	(1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-19-benzyl-7-hydroxy-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-5,11-diene-3,8,21-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)N[C@H]4CC5=CC=CC=C5)OC(=O)O/C=C/[C@@](C1=O)(C)O)C)C
	InChI	InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26+,27+,28+/m0/s1
	InChIKey	LAJXCUNOQSHRJO-ZYGJITOWSA-N
	Synonyms	cytochalasin e; 36011-19-5; Cytochalasin E from Aspergillus clavatus; CHEBI:68201; CYTOCHALASINE; NSC175151; HSDB 3548; NSC-175151; 21,23-Dioxa(13)cytochalasa-13,19-diene-1,17,22-trione, 6,7-epoxy-18-hydroxy-16,18-dimethyl-10-phenyl-, (7S,13E,16S,18R,19E)-; EINECS 252-835-7; MFCD00005178; NSC 175151; SCHEMBL33617; CHEMBL494856; DTXSID60894866; HY-N6772; Cytochalasin E, Aspergillus clavatus; CCG-39859; ZINC42805205; NCGC00380287-01; 6,7-Epoxy-10-phenyl-5,6,16,18-tetramethyl-21,23-dioxa-(13)cytochalas-13,19-diene-17,22-dione; CS-0093424; Q5201338; 21,19-diene-1,17,22-trione, 6,7-epoxy-18-hydroxy-16,18-dimethyl-10-phenyl-, (7S,13E,16S,18R,19E)-
	CAS	36011-19-5
	PubChem CID	5458385
	ChEMBL ID	CHEMBL494856

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Alkaloids and derivatives Class: Cytochalasans Subclass: No Rank at Level Subclass Direct Parent: Cytochalasans	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:	495.6	ALogp:	3.5
HBD:	2	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	115.0	Aromatic Rings:	5
Heavy Atoms:	36	QED Weighted:	0.364

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.662	MDCK Permeability:	0.00004550
Pgp-inhibitor:	0.198	Pgp-substrate:	0.191
Human Intestinal Absorption (HIA):	0.027	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.873

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.839	Plasma Protein Binding (PPB):	88.34%
Volume Distribution (VD):	0.823	Fu:	13.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.036	CYP1A2-substrate:	0.216
CYP2C19-inhibitor:	0.399	CYP2C19-substrate:	0.512
CYP2C9-inhibitor:	0.151	CYP2C9-substrate:	0.039
CYP2D6-inhibitor:	0.117	CYP2D6-substrate:	0.089
CYP3A4-inhibitor:	0.952	CYP3A4-substrate:	0.646

ADMET: Excretion

Clearance (CL):

9.391

Half-life (T1/2):

0.285

ADMET: Toxicity

hERG Blockers:	0.064	Human Hepatotoxicity (H-HT):	0.268
Drug-inuced Liver Injury (DILI):	0.717	AMES Toxicity:	0.102
Rat Oral Acute Toxicity:	0.967	Maximum Recommended Daily Dose:	0.638
Skin Sensitization:	0.474	Carcinogencity:	0.545
Eye Corrosion:	0.004	Eye Irritation:	0.018
Respiratory Toxicity:	0.975

*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
ENC001865		0.696			D0V3ZA		0.267
ENC002202		0.683			D01TSI		0.260
ENC005546		0.628			D09NNH		0.260
ENC002419		0.618			D0SP3D		0.259
ENC001886		0.602			D0W7RJ		0.254
ENC002622		0.585			D06CWH		0.252
ENC002762		0.563			D0R1BD		0.244
ENC002828		0.563			D00OAY		0.243
ENC004026		0.558			D08UMH		0.242
ENC004444		0.543			D0Y7RW		0.235

*Note: the compound similarity was calculated by RDKIT.