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	Asperentin
	Molecular Formula	C16H20O5
	IUPAC Name*	6,8-dihydroxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
	SMILES	C[C@H]1CCC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2
	InChI	InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13?/m0/s1
	InChIKey	WOMKDMUZNBFXKG-XAWKZAOJSA-N
	Synonyms	Asperentin; CHEMBL3911068; CHEBI:68792; Q27137182; 3,4-dihydro-6,8-dihydroxy-3-(tetrahydro-6-methyl-H-pyran-2-yl)methylisocoumarin; 6,8-dihydroxy-3-{[(2R,6S)-6-methyltetrahydro-2H-pyran-2-yl]methyl}-3,4-dihydro-1H-isochromen-1-one
	CAS	NA
	PubChem CID	71728346
	ChEMBL ID	CHEMBL3911068

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Hydroxybenzoic acid deriv	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:	292.33	ALogp:	3.3
HBD:	2	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	76.0	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.818

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.804	MDCK Permeability:	0.00003890
Pgp-inhibitor:	0.003	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.016
30% Bioavailability (F30%):	0.429

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.314	Plasma Protein Binding (PPB):	86.68%
Volume Distribution (VD):	1.03	Fu:	8.31%

ADMET: Metabolism

CYP1A2-inhibitor:	0.498	CYP1A2-substrate:	0.222
CYP2C19-inhibitor:	0.14	CYP2C19-substrate:	0.186
CYP2C9-inhibitor:	0.092	CYP2C9-substrate:	0.922
CYP2D6-inhibitor:	0.526	CYP2D6-substrate:	0.418
CYP3A4-inhibitor:	0.502	CYP3A4-substrate:	0.174

ADMET: Excretion

Clearance (CL):

14.238

Half-life (T1/2):

0.722

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.583
Drug-inuced Liver Injury (DILI):	0.718	AMES Toxicity:	0.367
Rat Oral Acute Toxicity:	0.032	Maximum Recommended Daily Dose:	0.979
Skin Sensitization:	0.91	Carcinogencity:	0.91
Eye Corrosion:	0.024	Eye Irritation:	0.708
Respiratory Toxicity:	0.685

*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
ENC003280		1.000			D07MGA		0.290
ENC003043		0.739			D03YVO		0.267
ENC003297		0.714			D04JHN		0.266
ENC005249		0.565			D0PG8O		0.262
ENC003870		0.560			D00ZFP		0.261
ENC003117		0.538			D02NSF		0.247
ENC003158		0.519			D01KQA		0.243
ENC005003		0.513			D05VIL		0.238
ENC005644		0.506			D08QMX		0.234
ENC003872		0.500			D0X3FX		0.233

*Note: the compound similarity was calculated by RDKIT.