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	Isochromophilone VI
	Molecular Formula	C23H28ClNO5
	IUPAC Name*	[(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
	SMILES	CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CN1CCO)(C)OC(=O)C)Cl
	InChI	InChI=1S/C23H28ClNO5/c1-6-14(2)11-15(3)7-8-17-12-18-19(13-25(17)9-10-26)21(28)23(5,30-16(4)27)22(29)20(18)24/h7-8,11-14,26H,6,9-10H2,1-5H3/b8-7+,15-11+/t14-,23+/m0/s1
	InChIKey	ZQLIAKJHIRHCFA-XIIQHIPDSA-N
	Synonyms	Isochromophilone VI; 167173-91-3; [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate; FO 3216IV; FO-3216 VI; CHEMBL5072126; DTXSID801347091; ZINC13905030; Isochromophilone VI, >=90% (LC/MS-ELSD); 6,8(2H,7H)-Isoquinolinedione, 7-(acetyloxy)-5-chloro-3-((1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl)-2-(2-hydroxyethyl)-7-methyl-, (7R)-; 6,8(2H,7H)-Isoquinolinedione, 7-(acetyloxy)-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-2-(2-hydroxyethyl)-7-methyl-, (R-(R,S-(E,E)))-; NCGC00347765-02![(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
	CAS	167173-91-3
	PubChem CID	6443570
	ChEMBL ID	CHEMBL5072126

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Azaphilones Subclass: No Rank at Level Subclass Direct Parent: Azaphilones	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:	433.9	ALogp:	4.2
HBD:	1	HBA:	6
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.9	Aromatic Rings:	2
Heavy Atoms:	30	QED Weighted:	0.366

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.674	MDCK Permeability:	0.00002810
Pgp-inhibitor:	0.969	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.275	Plasma Protein Binding (PPB):	79.85%
Volume Distribution (VD):	2.084	Fu:	20.19%

ADMET: Metabolism

CYP1A2-inhibitor:	0.725	CYP1A2-substrate:	0.198
CYP2C19-inhibitor:	0.741	CYP2C19-substrate:	0.811
CYP2C9-inhibitor:	0.762	CYP2C9-substrate:	0.436
CYP2D6-inhibitor:	0.193	CYP2D6-substrate:	0.124
CYP3A4-inhibitor:	0.921	CYP3A4-substrate:	0.597

ADMET: Excretion

Clearance (CL):

1.822

Half-life (T1/2):

0.921

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.905
Drug-inuced Liver Injury (DILI):	0.976	AMES Toxicity:	0.764
Rat Oral Acute Toxicity:	0.252	Maximum Recommended Daily Dose:	0.877
Skin Sensitization:	0.785	Carcinogencity:	0.882
Eye Corrosion:	0.004	Eye Irritation:	0.013
Respiratory Toxicity:	0.915

*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
ENC003676		0.845			D05QDC		0.220
ENC002463		0.826			D0B1IP		0.220
ENC006052		0.820			D0WY9N		0.217
ENC003605		0.778			D0S7WX		0.202
ENC006054		0.767			D02DGU		0.198
ENC001841		0.689			D0G3PI		0.198
ENC006053		0.684			D00DKK		0.198
ENC004761		0.566			D06BLQ		0.194
ENC005593		0.540			D0V2JK		0.194
ENC006055		0.525			D0L5FY		0.190

*Note: the compound similarity was calculated by RDKIT.