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 Z8
	Molecular Formula	C28H35NO5
	IUPAC Name*	(1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
	SMILES	C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)/C=C/[C@@H]([C@@H]1O)C)C)C)O
	InChI	InChI=1S/C28H35NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-14,16-17,21-22,24-26,31-32H,9,15H2,1-4H3,(H,29,33)/b12-8+,14-13+/t16-,17-,21-,22-,24-,25+,26+,28+/m0/s1
	InChIKey	JQLNBKBPJIXYBO-YHBIJTCLSA-N
	Synonyms	Cytochalasin Z8; CHEMBL498454; (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-Benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione; 896133-07-6
	CAS	NA
	PubChem CID	11518356
	ChEMBL ID	CHEMBL498454

*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:	465.6	ALogp:	3.0
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	95.9	Aromatic Rings:	4
Heavy Atoms:	34	QED Weighted:	0.455

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.247	MDCK Permeability:	0.00006130
Pgp-inhibitor:	0.126	Pgp-substrate:	0.982
Human Intestinal Absorption (HIA):	0.627	20% Bioavailability (F20%):	0.017
30% Bioavailability (F30%):	0.078

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.693	Plasma Protein Binding (PPB):	98.25%
Volume Distribution (VD):	1.36	Fu:	3.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.054	CYP1A2-substrate:	0.101
CYP2C19-inhibitor:	0.291	CYP2C19-substrate:	0.684
CYP2C9-inhibitor:	0.099	CYP2C9-substrate:	0.053
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.134
CYP3A4-inhibitor:	0.874	CYP3A4-substrate:	0.422

ADMET: Excretion

Clearance (CL):

8.695

Half-life (T1/2):

0.029

ADMET: Toxicity

hERG Blockers:	0.111	Human Hepatotoxicity (H-HT):	0.277
Drug-inuced Liver Injury (DILI):	0.102	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.934	Maximum Recommended Daily Dose:	0.938
Skin Sensitization:	0.52	Carcinogencity:	0.198
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.977

*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
ENC002183		0.757			D0V3ZA		0.254
ENC002174		0.741			D09NNH		0.254
ENC004801		0.649			D0SP3D		0.254
ENC005130		0.634			D01TSI		0.247
ENC005129		0.634			D06CWH		0.237
ENC004368		0.634			D0I0DL		0.235
ENC003169		0.595			D0FX2Q		0.234
ENC005134		0.580			D08UMH		0.233
ENC004463		0.573			D08FTG		0.233
ENC004369		0.568			D0T0KA		0.232

*Note: the compound similarity was calculated by RDKIT.