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	(3R)-8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
	Molecular Formula	C10H10O3
	IUPAC Name*	(3R)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
	SMILES	C[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1
	InChI	InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m1/s1
	InChIKey	KWILGNNWGSNMPA-ZCFIWIBFSA-N
	Synonyms	Mellein; 480-33-1; (3R)-8-Hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one; (-)-Mellein; (R)-mellein; (3R)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one; Y30Y67M5SV; 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-, (3R)-; 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-, (R)-; (R)-(-)-Mellein; UNII-Y30Y67M5SV; (-)-(R)-MELLEIN; CHEMBL499303; SCHEMBL13925629; HY-N3300; ZINC4521655; BDBM50524013; AKOS025295360; CS-0023847; EN300-8234474; A937445; (3R)-8-HYDROXY-3-METHYL-ISOCHROMAN-1-ONE; 3,4-dihydro-8-hydroxy-3-methyl-(r)-1h-2-benzopyran-1-one; 8-Hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one, (R)-; (R)-(-)-8-Hydroxy-3-methyl-3,4-dihydro-lH-2-benzopyran-l-one
	CAS	480-33-1
	PubChem CID	114679
	ChEMBL ID	CHEMBL499303

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 2-benzopyrans Direct Parent: 2-benzopyrans	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:	178.18	ALogp:	2.4
HBD:	1	HBA:	3
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	46.5	Aromatic Rings:	2
Heavy Atoms:	13	QED Weighted:	0.618

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.537	MDCK Permeability:	0.00002690
Pgp-inhibitor:	0.001	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.353

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.495	Plasma Protein Binding (PPB):	91.34%
Volume Distribution (VD):	1.61	Fu:	7.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.965	CYP1A2-substrate:	0.277
CYP2C19-inhibitor:	0.601	CYP2C19-substrate:	0.184
CYP2C9-inhibitor:	0.38	CYP2C9-substrate:	0.863
CYP2D6-inhibitor:	0.7	CYP2D6-substrate:	0.566
CYP3A4-inhibitor:	0.295	CYP3A4-substrate:	0.157

ADMET: Excretion

Clearance (CL):

12.03

Half-life (T1/2):

0.591

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.14
Drug-inuced Liver Injury (DILI):	0.63	AMES Toxicity:	0.243
Rat Oral Acute Toxicity:	0.084	Maximum Recommended Daily Dose:	0.304
Skin Sensitization:	0.715	Carcinogencity:	0.932
Eye Corrosion:	0.146	Eye Irritation:	0.977
Respiratory Toxicity:	0.218

*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
ENC000584		1.000			D0H6QU		0.310
ENC002082		1.000			D07MGA		0.276
ENC005942		0.667			D09OQV		0.266
ENC001451		0.667			D04JHN		0.263
ENC004821		0.667			D07HBX		0.260
ENC005578		0.667			D02NSF		0.256
ENC004829		0.638			D06BYV		0.250
ENC003945		0.638			D0L1WV		0.250
ENC005856		0.636			D0WE3O		0.247
ENC002975		0.636			D0E9CD		0.245

*Note: the compound similarity was calculated by RDKIT.