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 Z27
	Molecular Formula	C28H33NO6
	IUPAC Name*	(1S,5E,8S,10E,12S,13S,17S)-13-hydroxy-17-[(4-hydroxyphenyl)methyl]-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10,14-triene-3,7,19-trione
	SMILES	C[C@H]1C/C=C/[C@H]2[C@@H](C(=C(C3[C@]2(C(=O)N[C@H]3CC4=CC=C(C=C4)O)OC(=O)C/C=C(/C1=O)\C)C)C)O
	InChI	InChI=1S/C28H33NO6/c1-15-6-5-7-21-26(33)18(4)17(3)24-22(14-19-9-11-20(30)12-10-19)29-27(34)28(21,24)35-23(31)13-8-16(2)25(15)32/h5,7-12,15,21-22,24,26,30,33H,6,13-14H2,1-4H3,(H,29,34)/b7-5+,16-8+/t15-,21-,22-,24?,26+,28+/m0/s1
	InChIKey	CSVPRGBYVKEOJA-OROKRKONSA-N
	Synonyms	Cytochalasin Z27
	CAS	NA
	PubChem CID	139585935
	ChEMBL ID	NA

*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:	479.6	ALogp:	2.5
HBD:	3	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	113.0	Aromatic Rings:	4
Heavy Atoms:	35	QED Weighted:	0.438

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.929	MDCK Permeability:	0.00004430
Pgp-inhibitor:	0.002	Pgp-substrate:	0.99
Human Intestinal Absorption (HIA):	0.052	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.386	Plasma Protein Binding (PPB):	98.30%
Volume Distribution (VD):	0.899	Fu:	2.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.029	CYP1A2-substrate:	0.099
CYP2C19-inhibitor:	0.46	CYP2C19-substrate:	0.515
CYP2C9-inhibitor:	0.283	CYP2C9-substrate:	0.098
CYP2D6-inhibitor:	0.035	CYP2D6-substrate:	0.289
CYP3A4-inhibitor:	0.907	CYP3A4-substrate:	0.397

ADMET: Excretion

Clearance (CL):

11.197

Half-life (T1/2):

0.104

ADMET: Toxicity

hERG Blockers:	0.11	Human Hepatotoxicity (H-HT):	0.74
Drug-inuced Liver Injury (DILI):	0.681	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.589	Maximum Recommended Daily Dose:	0.941
Skin Sensitization:	0.192	Carcinogencity:	0.184
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.941

*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
ENC004801		0.810			D06XZW		0.300
ENC003802		0.743			D0S2BV		0.278
ENC001865		0.553			D04UTT		0.234
ENC002174		0.545			D0SP3D		0.225
ENC002161		0.532			D0S0LZ		0.224
ENC004469		0.468			D09NNH		0.224
ENC002443		0.468			D0V3ZA		0.223
ENC003335		0.460			D01TSI		0.223
ENC003619		0.460			D01XDL		0.220
ENC005174		0.460			D0AZ8C		0.220

*Note: the compound similarity was calculated by RDKIT.