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	Mellein
	Molecular Formula	C10H10O3
	IUPAC Name*	8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
	SMILES	CC1CC2=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
	InChIKey	KWILGNNWGSNMPA-UHFFFAOYSA-N
	Synonyms	Mellein; Ochracin; 17397-85-2; 3,4-Dihydro-8-hydroxy-3-methylisocoumarin; 8-hydroxy-3-methylisochroman-1-one; AO-2; (+/-)-MELLEIN; 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one; 1200-93-7; 3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one; 8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one; 8-HYDROXY-3-METHYL-ISOCHROMAN-1-ONE; 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-; ISOCOUMARIN, 3,4-DIHYDRO-8-HYDROXY-3-METHYL-; CHEMBL226090; CHEBI:38760; 8-Hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one; 3,4-Dihydro-8-hydroxy-3-methyl-(1H)-2-benzopyran-1-one; (R)-(-)-Mellein; Antibiotic AO-2; Antibiotic BV-1; (R)-3,4-Dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one; (R)-Mellein; BV-1; starbld0003745; (.+/-.)-Mellein; ALM-9; SCHEMBL1230955; SCHEMBL13925643; DTXSID60891794; BDBM50208249; AKOS006228659; 3-methyl-8-hydroxy-3,4-dihydroisocoumarin; CS-0225132; E82508; EN300-1228708; Q6813065; 3-Methyl-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one; Z1198723372; Isocoumarin, 3,4-dihydro-8-hydroxy-3-methyl, (.+/-.)-; 3,4-Dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one, (.+/-.)-
	CAS	1200-93-7
	PubChem CID	28516
	ChEMBL ID	CHEMBL226090

*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:	-4.539	MDCK Permeability:	0.00002860
Pgp-inhibitor:	0.001	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.338

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.511	Plasma Protein Binding (PPB):	90.88%
Volume Distribution (VD):	0.904	Fu:	6.77%

ADMET: Metabolism

CYP1A2-inhibitor:	0.911	CYP1A2-substrate:	0.343
CYP2C19-inhibitor:	0.326	CYP2C19-substrate:	0.232
CYP2C9-inhibitor:	0.157	CYP2C9-substrate:	0.882
CYP2D6-inhibitor:	0.681	CYP2D6-substrate:	0.667
CYP3A4-inhibitor:	0.225	CYP3A4-substrate:	0.18

ADMET: Excretion

Clearance (CL):

14.132

Half-life (T1/2):

0.72

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.108
Drug-inuced Liver Injury (DILI):	0.7	AMES Toxicity:	0.137
Rat Oral Acute Toxicity:	0.066	Maximum Recommended Daily Dose:	0.103
Skin Sensitization:	0.57	Carcinogencity:	0.891
Eye Corrosion:	0.165	Eye Irritation:	0.974
Respiratory Toxicity:	0.257

*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
ENC000856		1.000			D0H6QU		0.310
ENC005578		0.667			D07MGA		0.276
ENC003945		0.638			D09OQV		0.266
ENC004829		0.638			D04JHN		0.263
ENC005856		0.636			D07HBX		0.260
ENC005091		0.633			D02NSF		0.256
ENC005939		0.574			D06BYV		0.250
ENC005249		0.574			D0L1WV		0.250
ENC002309		0.574			D0WE3O		0.247
ENC002572		0.564			D0E9CD		0.245

*Note: the compound similarity was calculated by RDKIT.