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	Koaburaside
	Molecular Formula	C14H20O9
	IUPAC Name*	(2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
	SMILES	COC1=CC(=CC(=C1O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
	InChI	InChI=1S/C14H20O9/c1-20-7-3-6(4-8(21-2)10(7)16)22-14-13(19)12(18)11(17)9(5-15)23-14/h3-4,9,11-19H,5H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1
	InChIKey	SWHCKWOYUSDWOF-RGCYKPLRSA-N
	Synonyms	Koaburaside; 41653-73-0; (2S,3R,4S,5S,6R)-2-(4-hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; J8R952KQV3; beta-D-Glucopyranoside, 4-hydroxy-3,5-dimethoxyphenyl; (2S,3R,4S,5S,6R)-2-(4-Hydroxy-3,5-dimethoxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol; UNII-J8R952KQV3; 4-Hydroxy-3,5-dimethoxyphenyl Beta-D-glucopyranoside; CHEMBL513117; DTXSID301045650; ZINC33832141; AKOS032962323; Q15426244; (-)-3,5-Dimethoxy-4-hydroxyphenyl beta-D-glucopyranoside; 3,5-dimethoxy-4-hydroxyphenol-1-O-beta-d-glucopyranoside; 4-HYDROXY-3,5-DIMETHOXYPHENYL .BETA.-D-GLUCOPYRANOSIDE; (-)-3,5-DIMETHOXY-4-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDE
	CAS	41653-73-0
	PubChem CID	5318820
	ChEMBL ID	CHEMBL513117

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbohydrates and carbohy Direct Parent: Phenolic glycosides	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:	332.3	ALogp:	-0.9
HBD:	5	HBA:	9
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	138.0	Aromatic Rings:	2
Heavy Atoms:	23	QED Weighted:	0.465

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.106	MDCK Permeability:	0.00005780
Pgp-inhibitor:	0.003	Pgp-substrate:	0.274
Human Intestinal Absorption (HIA):	0.719	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.809

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.449	Plasma Protein Binding (PPB):	44.27%
Volume Distribution (VD):	0.505	Fu:	27.40%

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	0.589
CYP2C19-inhibitor:	0.012	CYP2C19-substrate:	0.808
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.308
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.365
CYP3A4-inhibitor:	0.004	CYP3A4-substrate:	0.033

ADMET: Excretion

Clearance (CL):

4.384

Half-life (T1/2):

0.898

ADMET: Toxicity

hERG Blockers:	0.171	Human Hepatotoxicity (H-HT):	0.179
Drug-inuced Liver Injury (DILI):	0.043	AMES Toxicity:	0.172
Rat Oral Acute Toxicity:	0.008	Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.7	Carcinogencity:	0.1
Eye Corrosion:	0.011	Eye Irritation:	0.118
Respiratory Toxicity:	0.045

*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
ENC004076		0.671			D06BQU		0.463
ENC002201		0.505			D0H3KI		0.388
ENC004909		0.488			D0TC7C		0.370
ENC004798		0.488			D0I9HF		0.364
ENC005772		0.475			D01TNW		0.333
ENC004797		0.471			D0H2RI		0.329
ENC003813		0.469			D07NSU		0.329
ENC003752		0.464			D0T5BC		0.319
ENC004073		0.460			D0B8UJ		0.319
ENC005169		0.452			D05ZYM		0.312

*Note: the compound similarity was calculated by RDKIT.