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 IX
	Molecular Formula	C25H30ClNO6
	IUPAC Name*	4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid
	SMILES	CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)C(C(=O)C2=CN1CCCC(=O)O)(C)OC(=O)C)Cl
	InChI	InChI=1S/C25H30ClNO6/c1-6-15(2)12-16(3)9-10-18-13-19-20(14-27(18)11-7-8-21(29)30)23(31)25(5,33-17(4)28)24(32)22(19)26/h9-10,12-15H,6-8,11H2,1-5H3,(H,29,30)/b10-9+,16-12+
	InChIKey	SAMXBYLRDCRTCV-HMSDUJDUSA-N
	Synonyms	Isochromophilone IX; 634920-03-9; ACon1_000757; DTXSID001346899; NCGC00169389-01; NCGC00169389-03; BRD-A46352604-001-01-6; NCGC00169389-03_C25H30ClNO6_2(6H)-Isoquinolinebutanoic acid, 7-(acetyloxy)-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7,8-dihydro-7-methyl-6,8-dioxo-
	CAS	634920-03-9
	PubChem CID	23789027
	ChEMBL ID	NA

*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:	476.0	ALogp:	4.8
HBD:	1	HBA:	7
Rotatable Bonds:	10	Lipinski's rule of five:	Accepted
Polar Surface Area:	101.0	Aromatic Rings:	2
Heavy Atoms:	33	QED Weighted:	0.286

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.17	MDCK Permeability:	0.00002720
Pgp-inhibitor:	0.006	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.099	Plasma Protein Binding (PPB):	90.27%
Volume Distribution (VD):	0.482	Fu:	12.10%

ADMET: Metabolism

CYP1A2-inhibitor:	0.212	CYP1A2-substrate:	0.172
CYP2C19-inhibitor:	0.202	CYP2C19-substrate:	0.826
CYP2C9-inhibitor:	0.692	CYP2C9-substrate:	0.989
CYP2D6-inhibitor:	0.291	CYP2D6-substrate:	0.201
CYP3A4-inhibitor:	0.534	CYP3A4-substrate:	0.371

ADMET: Excretion

Clearance (CL):

1.123

Half-life (T1/2):

0.919

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.815
Drug-inuced Liver Injury (DILI):	0.982	AMES Toxicity:	0.07
Rat Oral Acute Toxicity:	0.276	Maximum Recommended Daily Dose:	0.861
Skin Sensitization:	0.554	Carcinogencity:	0.8
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.794

*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
ENC006052		0.848			D0WY9N		0.231
ENC001870		0.826			D05QDC		0.226
ENC006053		0.787			D06BLQ		0.216
ENC003605		0.752			D0B1IP		0.215
ENC003676		0.698			D00DKK		0.205
ENC006054		0.633			D0G3PI		0.205
ENC001841		0.633			D02DGU		0.205
ENC003626		0.596			D0HD9K		0.205
ENC005593		0.542			D09QEI		0.203
ENC004762		0.529			D0UU9Y		0.203

*Note: the compound similarity was calculated by RDKIT.