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	Zygosporin E
	Molecular Formula	C30H37NO5
	IUPAC Name*	[(2R,3E,5S,7R,9E,12S,14S,16S)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
	SMILES	C[C@@H]1C/C=C/C2[C@@H](C(=C)[C@H](C3C2([C@@H](/C=C/[C@@H](C1=O)C)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
	InChI	InChI=1S/C30H37NO5/c1-17-10-9-13-23-28(34)20(4)19(3)26-24(16-22-11-7-6-8-12-22)31-29(35)30(23,26)25(36-21(5)32)15-14-18(2)27(17)33/h6-9,11-15,17-19,23-26,28,34H,4,10,16H2,1-3,5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,19-,23?,24+,25-,26?,28-,30?/m1/s1
	InChIKey	YOSIWRQXBHJIKL-KJRGTWELSA-N
	Synonyms	Zygosporin E; 26399-27-9
	CAS	26399-27-9
	PubChem CID	121596711
	ChEMBL ID	NA

*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:	491.6	ALogp:	3.7
HBD:	2	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	92.7	Aromatic Rings:	4
Heavy Atoms:	36	QED Weighted:	0.481

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.755	MDCK Permeability:	0.00005660
Pgp-inhibitor:	0.371	Pgp-substrate:	0.013
Human Intestinal Absorption (HIA):	0.196	20% Bioavailability (F20%):	0.032
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.798	Plasma Protein Binding (PPB):	91.49%
Volume Distribution (VD):	0.979	Fu:	10.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.049	CYP1A2-substrate:	0.098
CYP2C19-inhibitor:	0.618	CYP2C19-substrate:	0.29
CYP2C9-inhibitor:	0.58	CYP2C9-substrate:	0.097
CYP2D6-inhibitor:	0.281	CYP2D6-substrate:	0.27
CYP3A4-inhibitor:	0.905	CYP3A4-substrate:	0.413

ADMET: Excretion

Clearance (CL):

5.328

Half-life (T1/2):

0.035

ADMET: Toxicity

hERG Blockers:	0.146	Human Hepatotoxicity (H-HT):	0.798
Drug-inuced Liver Injury (DILI):	0.282	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.779	Maximum Recommended Daily Dose:	0.974
Skin Sensitization:	0.088	Carcinogencity:	0.132
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.972

*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
ENC004026		0.802			D0V3ZA		0.254
ENC005439		0.766			D09NNH		0.254
ENC004341		0.766			D0SP3D		0.247
ENC006059		0.766			D01TSI		0.247
ENC002828		0.761			D0W7RJ		0.246
ENC004745		0.752			D0R1BD		0.246
ENC004468		0.737			D06CWH		0.245
ENC003763		0.692			D0A5LH		0.243
ENC005506		0.692			D0OB1J		0.241
ENC005175		0.692			D0IN7I		0.241

*Note: the compound similarity was calculated by RDKIT.