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 Z16
	Molecular Formula	C28H33NO5
	IUPAC Name*	(1R,5E,7S,9S,11E,13S,16S,17S,18S)-18-benzyl-7,9,15,16-tetramethyl-2,4-dioxa-19-azatricyclo[11.7.0.01,17]icosa-5,11,14-triene-3,8,20-trione
	SMILES	C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)O/C=C/[C@@H](C1=O)C)C)C
	InChI	InChI=1S/C28H33NO5/c1-17-9-8-12-22-15-19(3)20(4)24-23(16-21-10-6-5-7-11-21)29-26(31)28(22,24)34-27(32)33-14-13-18(2)25(17)30/h5-8,10-15,17-18,20,22-24H,9,16H2,1-4H3,(H,29,31)/b12-8+,14-13+/t17-,18-,20+,22-,23-,24-,28+/m0/s1
	InChIKey	DDDUJNASCQCTDS-MXWWOFSUSA-N
	Synonyms	cytochalasin Z16; CHEBI:87839; Q27159973; (4E,6S,8S,10E,11aS,14S,14aS,15S,17aR)-15-benzyl-6,8,13,14-tetramethyl-9,11a,14,14a,15,16-hexahydro-2H-[1,3]dioxacyclotridecino[4,5-d]isoindole-2,7,17(6H,8H)-trione
	CAS	NA
	PubChem CID	44255028
	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:	463.6	ALogp:	5.0
HBD:	1	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	81.7	Aromatic Rings:	4
Heavy Atoms:	34	QED Weighted:	0.483

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.661	MDCK Permeability:	0.00005230
Pgp-inhibitor:	0.992	Pgp-substrate:	0.029
Human Intestinal Absorption (HIA):	0.197	20% Bioavailability (F20%):	0.187
30% Bioavailability (F30%):	0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.904	Plasma Protein Binding (PPB):	98.20%
Volume Distribution (VD):	1.25	Fu:	2.96%

ADMET: Metabolism

CYP1A2-inhibitor:	0.177	CYP1A2-substrate:	0.197
CYP2C19-inhibitor:	0.925	CYP2C19-substrate:	0.189
CYP2C9-inhibitor:	0.861	CYP2C9-substrate:	0.054
CYP2D6-inhibitor:	0.784	CYP2D6-substrate:	0.416
CYP3A4-inhibitor:	0.957	CYP3A4-substrate:	0.359

ADMET: Excretion

Clearance (CL):

9.618

Half-life (T1/2):

0.112

ADMET: Toxicity

hERG Blockers:	0.13	Human Hepatotoxicity (H-HT):	0.663
Drug-inuced Liver Injury (DILI):	0.114	AMES Toxicity:	0.185
Rat Oral Acute Toxicity:	0.843	Maximum Recommended Daily Dose:	0.967
Skin Sensitization:	0.52	Carcinogencity:	0.165
Eye Corrosion:	0.003	Eye Irritation:	0.015
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
ENC005439		0.670			D01TSI		0.260
ENC001756		0.585			D0V3ZA		0.253
ENC004444		0.577			D09NNH		0.253
ENC001865		0.545			D08UMH		0.252
ENC003300		0.540			D0SP3D		0.246
ENC005440		0.540			D0Y7RW		0.246
ENC005441		0.536			D0E4DW		0.240
ENC001922		0.524			D02PAH		0.235
ENC002828		0.523			D00OAY		0.235
ENC004542		0.516			D08FTG		0.231

*Note: the compound similarity was calculated by RDKIT.