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 X
	Molecular Formula	C27H32ClNO7
	IUPAC Name*	(E)-5-[(7S)-5-chloro-3-[(3E)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methyl-6,8-dioxoisoquinolin-7-yl]oxy-3-methyl-5-oxopent-3-enoic acid
	SMILES	CCC(C)/C=C(\C)/C=CC1=CC2=C(C(=O)[C@@](C(=O)C2=CN1CCO)(C)OC(=O)/C=C(\C)/CC(=O)O)Cl
	InChI	InChI=1S/C27H32ClNO7/c1-6-16(2)11-17(3)7-8-19-14-20-21(15-29(19)9-10-30)25(34)27(5,26(35)24(20)28)36-23(33)13-18(4)12-22(31)32/h7-8,11,13-16,30H,6,9-10,12H2,1-5H3,(H,31,32)/b8-7?,17-11+,18-13+/t16?,27-/m0/s1
	InChIKey	ZRVRVSKUBHAMCG-KZIBRQSFSA-N
	Synonyms	Isochromophilone X
	CAS	NA
	PubChem CID	139583930
	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:	518.0	ALogp:	4.8
HBD:	2	HBA:	8
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	121.0	Aromatic Rings:	2
Heavy Atoms:	36	QED Weighted:	0.186

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.311	MDCK Permeability:	0.00003200
Pgp-inhibitor:	0.002	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.141
30% Bioavailability (F30%):	0.132

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.566	Plasma Protein Binding (PPB):	88.45%
Volume Distribution (VD):	0.718	Fu:	13.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.072	CYP1A2-substrate:	0.173
CYP2C19-inhibitor:	0.253	CYP2C19-substrate:	0.863
CYP2C9-inhibitor:	0.862	CYP2C9-substrate:	0.375
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.058
CYP3A4-inhibitor:	0.801	CYP3A4-substrate:	0.504

ADMET: Excretion

Clearance (CL):

0.994

Half-life (T1/2):

0.939

ADMET: Toxicity

hERG Blockers:	0.025	Human Hepatotoxicity (H-HT):	0.85
Drug-inuced Liver Injury (DILI):	0.953	AMES Toxicity:	0.356
Rat Oral Acute Toxicity:	0.856	Maximum Recommended Daily Dose:	0.925
Skin Sensitization:	0.919	Carcinogencity:	0.402
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.919

*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
ENC001870		0.778			D05QDC		0.231
ENC002463		0.752			D0B1IP		0.230
ENC006052		0.728			D06BLQ		0.221
ENC003676		0.710			D0WY9N		0.219
ENC006054		0.663			D02DGU		0.211
ENC006053		0.645			D0G3PI		0.211
ENC001841		0.541			D00DKK		0.211
ENC004761		0.492			D06FVX		0.199
ENC003626		0.484			D0R3FP		0.191
ENC005593		0.473			D06TNL		0.187

*Note: the compound similarity was calculated by RDKIT.