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 Z9
	Molecular Formula	C28H35NO5
	IUPAC Name*	(1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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@@](C1)(C)O)C)C)O
	InChI	InChI=1S/C28H35NO5/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)34-23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-22,24-25,31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,21-,22-,24-,25+,27+,28+/m0/s1
	InChIKey	FMVOQLPSYHHBLW-GTCNGBCISA-N
	Synonyms	Cytochalasin Z9; CHEMBL498455; (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione; 896133-08-7
	CAS	NA
	PubChem CID	11648385
	ChEMBL ID	CHEMBL498455

*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:	2.7
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:	0.453

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.101	MDCK Permeability:	0.00007210
Pgp-inhibitor:	0.036	Pgp-substrate:	0.993
Human Intestinal Absorption (HIA):	0.029	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.625

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.924	Plasma Protein Binding (PPB):	93.27%
Volume Distribution (VD):	0.768	Fu:	6.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.068	CYP1A2-substrate:	0.14
CYP2C19-inhibitor:	0.832	CYP2C19-substrate:	0.707
CYP2C9-inhibitor:	0.647	CYP2C9-substrate:	0.084
CYP2D6-inhibitor:	0.347	CYP2D6-substrate:	0.057
CYP3A4-inhibitor:	0.952	CYP3A4-substrate:	0.312

ADMET: Excretion

Clearance (CL):

10.064

Half-life (T1/2):

0.02

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.294
Drug-inuced Liver Injury (DILI):	0.235	AMES Toxicity:	0.073
Rat Oral Acute Toxicity:	0.896	Maximum Recommended Daily Dose:	0.957
Skin Sensitization:	0.592	Carcinogencity:	0.47
Eye Corrosion:	0.004	Eye Irritation:	0.015
Respiratory Toxicity:	0.981

*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
ENC002161		0.741			D0V3ZA		0.284
ENC003169		0.729			D0SP3D		0.282
ENC002763		0.693			D06CWH		0.278
ENC004801		0.664			D01TSI		0.276
ENC005134		0.649			D09NNH		0.276
ENC005761		0.637			D0D7KC		0.248
ENC004368		0.605			D0W7RJ		0.246
ENC005130		0.605			D0I0DL		0.244
ENC004463		0.598			D0Z9NZ		0.241
ENC005129		0.591			D0IN7I		0.241

*Note: the compound similarity was calculated by RDKIT.