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 J2
	Molecular Formula	C28H35NO3
	IUPAC Name*	(1R,2R,3E,5Z,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,5,9-trien-18-one
	SMILES	C[C@H]/1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/C(=C1)/C)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O
	InChI	InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-15,17,19,22-26,30-31H,4,9,16H2,1-3H3,(H,29,32)/b12-8+,14-13+,18-15-/t17-,19+,22-,23-,24+,25-,26+,28+/m0/s1
	InChIKey	CZABEFNJKKLRKT-ZCTQIHNESA-N
	Synonyms	Cytochalasin J2
	CAS	NA
	PubChem CID	139591401
	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:	433.6	ALogp:	3.6
HBD:	3	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	69.6	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.597

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.898	MDCK Permeability:	0.00001790
Pgp-inhibitor:	0	Pgp-substrate:	0.979
Human Intestinal Absorption (HIA):	0.043	20% Bioavailability (F20%):	0.137
30% Bioavailability (F30%):	0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.498	Plasma Protein Binding (PPB):	89.36%
Volume Distribution (VD):	0.72	Fu:	5.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.335	CYP1A2-substrate:	0.12
CYP2C19-inhibitor:	0.642	CYP2C19-substrate:	0.64
CYP2C9-inhibitor:	0.699	CYP2C9-substrate:	0.154
CYP2D6-inhibitor:	0.314	CYP2D6-substrate:	0.604
CYP3A4-inhibitor:	0.929	CYP3A4-substrate:	0.277

ADMET: Excretion

Clearance (CL):

7.442

Half-life (T1/2):

0.21

ADMET: Toxicity

hERG Blockers:	0.085	Human Hepatotoxicity (H-HT):	0.914
Drug-inuced Liver Injury (DILI):	0.396	AMES Toxicity:	0.161
Rat Oral Acute Toxicity:	0.872	Maximum Recommended Daily Dose:	0.979
Skin Sensitization:	0.237	Carcinogencity:	0.039
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.971

*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
ENC004341		0.806			D0I0DL		0.244
ENC006059		0.806			D01TSI		0.240
ENC006133		0.762			D06CWH		0.237
ENC005129		0.745			D0SP3D		0.233
ENC004243		0.731			D09NNH		0.233
ENC004369		0.731			D0V3ZA		0.233
ENC004120		0.724			D0H6TP		0.231
ENC004370		0.714			D0IN7I		0.231
ENC004918		0.710			D0E4DW		0.231
ENC004544		0.710			D0D7KC		0.231

*Note: the compound similarity was calculated by RDKIT.