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	Desmethyldichlorodiaportintone
	Molecular Formula	C15H12Cl2O7
	IUPAC Name*	3-[[(2R,4R)-2-(dichloromethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl]-6,8-dihydroxyisochromen-1-one
	SMILES	C1[C@H](C(=O)O[C@]1(CC2=CC3=CC(=CC(=C3C(=O)O2)O)O)C(Cl)Cl)O
	InChI	InChI=1S/C15H12Cl2O7/c16-14(17)15(5-10(20)12(21)24-15)4-8-2-6-1-7(18)3-9(19)11(6)13(22)23-8/h1-3,10,14,18-20H,4-5H2/t10-,15+/m1/s1
	InChIKey	WLSIGSTXXIHFIZ-BMIGLBTASA-N
	Synonyms	Desmethyldichlorodiaportintone
	CAS	NA
	PubChem CID	139590572
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Isocoumarins and derivati Subclass: No Rank at Level Subclass Direct Parent: Isocoumarins and derivati	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:	375.2	ALogp:	2.7
HBD:	3	HBA:	7
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	113.0	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.556

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.307	MDCK Permeability:	0.00012644
Pgp-inhibitor:	0.001	Pgp-substrate:	0.993
Human Intestinal Absorption (HIA):	0.036	20% Bioavailability (F20%):	0.025
30% Bioavailability (F30%):	0.078

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.104	Plasma Protein Binding (PPB):	89.91%
Volume Distribution (VD):	0.936	Fu:	12.98%

ADMET: Metabolism

CYP1A2-inhibitor:	0.132	CYP1A2-substrate:	0.971
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.33
CYP2C9-inhibitor:	0.055	CYP2C9-substrate:	0.309
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.255
CYP3A4-inhibitor:	0.136	CYP3A4-substrate:	0.125

ADMET: Excretion

Clearance (CL):

9.253

Half-life (T1/2):

0.904

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.278
Drug-inuced Liver Injury (DILI):	0.555	AMES Toxicity:	0.076
Rat Oral Acute Toxicity:	0.305	Maximum Recommended Daily Dose:	0.418
Skin Sensitization:	0.369	Carcinogencity:	0.569
Eye Corrosion:	0.004	Eye Irritation:	0.15
Respiratory Toxicity:	0.87

*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
ENC003881		0.797			D04AIT		0.295
ENC005210		0.797			D0K8KX		0.289
ENC002509		0.568			D07MGA		0.273
ENC001951		0.536			D07EXH		0.219
ENC001569		0.521			D0AZ8C		0.216
ENC004556		0.521			D06GCK		0.207
ENC002320		0.488			D02UFG		0.207
ENC004995		0.488			D0FA2O		0.204
ENC005393		0.481			D0R6BI		0.204
ENC003883		0.475			D02TJS		0.204

*Note: the compound similarity was calculated by RDKIT.