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 J3
	Molecular Formula	C28H35NO3
	IUPAC Name*	(1S,3S,4R,5S,8R,9R,11R,14S,16R,17S,18R)-5-benzyl-9-hydroxy-3,12,14-trimethyl-2-methylidene-19-oxa-6-azapentacyclo[14.2.1.04,8.08,18.011,17]nonadec-12-en-7-one
	SMILES	C[C@H]1C[C@@H]2[C@H]3[C@@H](C[C@H]([C@]45[C@@H]3[C@H](O2)C(=C)[C@H]([C@H]4[C@@H](NC5=O)CC6=CC=CC=C6)C)O)C(=C1)C
	InChI	InChI=1S/C28H35NO3/c1-14-10-15(2)19-13-22(30)28-24(20(29-27(28)31)12-18-8-6-5-7-9-18)16(3)17(4)26-25(28)23(19)21(11-14)32-26/h5-10,14,16,19-26,30H,4,11-13H2,1-3H3,(H,29,31)/t14-,16-,19+,20+,21-,22-,23-,24+,25+,26-,28-/m1/s1
	InChIKey	WSPVFJOMQYINNH-BNBLUJNUSA-N
	Synonyms	Cytochalasin J3
	CAS	NA
	PubChem CID	139591402
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Azaspirodecane derivative Subclass: No Rank at Level Subclass Direct Parent: Azaspirodecane derivative	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:	433.6	ALogp:	3.3
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	58.6	Aromatic Rings:	6
Heavy Atoms:	32	QED Weighted:	0.673

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.094	MDCK Permeability:	0.00003500
Pgp-inhibitor:	0.208	Pgp-substrate:	0.994
Human Intestinal Absorption (HIA):	0.016	20% Bioavailability (F20%):	0.025
30% Bioavailability (F30%):	0.62

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.253	Plasma Protein Binding (PPB):	87.65%
Volume Distribution (VD):	1.788	Fu:	6.33%

ADMET: Metabolism

CYP1A2-inhibitor:	0.22	CYP1A2-substrate:	0.135
CYP2C19-inhibitor:	0.838	CYP2C19-substrate:	0.706
CYP2C9-inhibitor:	0.832	CYP2C9-substrate:	0.052
CYP2D6-inhibitor:	0.044	CYP2D6-substrate:	0.291
CYP3A4-inhibitor:	0.936	CYP3A4-substrate:	0.473

ADMET: Excretion

Clearance (CL):

11.304

Half-life (T1/2):

0.082

ADMET: Toxicity

hERG Blockers:	0.482	Human Hepatotoxicity (H-HT):	0.928
Drug-inuced Liver Injury (DILI):	0.832	AMES Toxicity:	0.028
Rat Oral Acute Toxicity:	0.812	Maximum Recommended Daily Dose:	0.954
Skin Sensitization:	0.157	Carcinogencity:	0.076
Eye Corrosion:	0.004	Eye Irritation:	0.015
Respiratory Toxicity:	0.961

*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
ENC006060		0.808			D0M6VK		0.240
ENC004543		0.802			D09NNH		0.239
ENC003936		0.784			D0V3ZA		0.238
ENC005127		0.748			D04LHJ		0.238
ENC005128		0.611			D0B7YT		0.234
ENC003937		0.588			D0D4IH		0.233
ENC005759		0.549			D0SP3D		0.232
ENC005758		0.529			D05ZJG		0.230
ENC003955		0.517			D0IN7I		0.230
ENC006133		0.517			D0TB8C		0.229

*Note: the compound similarity was calculated by RDKIT.