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	6-Hydroxymellein
	Molecular Formula	C10H10O4
	IUPAC Name*	(3R)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
	SMILES	C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O1
	InChI	InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1
	InChIKey	DHLPMLVSBRRUGA-RXMQYKEDSA-N
	Synonyms	6-Hydroxymellein; (R)-6-hydroxymellein; 70901-60-9; (-)-6-Hydroxymellein; 3,4-Dihydro-6,8-dihydroxy-3-methylisocoumarin; 6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin; (R)-(-)-6-hydroxymellein; PUH8Z0Q805; (3R)-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one; (3R)-3,4-dihydro-6,8-dihydroxy-3-methyl-isocoumarin; (3R)-6,8-dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one; (R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one; UNII-PUH8Z0Q805; MLS004257370; SCHEMBL638027; CHEBI:16368; DTXSID90991190; 6,8-dihydroxy-3-methyl-isochroman-1-one; SMR003082503; C02379; 6,8-Dihydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one; 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-methyl-, (R)-
	CAS	70901-60-9
	PubChem CID	172675
	ChEMBL ID	NA

*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:	194.18	ALogp:	2.1
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	2
Heavy Atoms:	14	QED Weighted:	0.616

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.741	MDCK Permeability:	0.00001380
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	0.898

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.174	Plasma Protein Binding (PPB):	87.83%
Volume Distribution (VD):	0.832	Fu:	10.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.964	CYP1A2-substrate:	0.228
CYP2C19-inhibitor:	0.224	CYP2C19-substrate:	0.066
CYP2C9-inhibitor:	0.268	CYP2C9-substrate:	0.865
CYP2D6-inhibitor:	0.81	CYP2D6-substrate:	0.437
CYP3A4-inhibitor:	0.466	CYP3A4-substrate:	0.13

ADMET: Excretion

Clearance (CL):

14.48

Half-life (T1/2):

0.827

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.126
Drug-inuced Liver Injury (DILI):	0.665	AMES Toxicity:	0.078
Rat Oral Acute Toxicity:	0.054	Maximum Recommended Daily Dose:	0.781
Skin Sensitization:	0.509	Carcinogencity:	0.492
Eye Corrosion:	0.048	Eye Irritation:	0.933
Respiratory Toxicity:	0.298

*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
ENC005249		1.000			D07MGA		0.375
ENC000757		0.681			D07EXH		0.265
ENC002387		0.681			D04AIT		0.263
ENC005703		0.625			D0K8KX		0.256
ENC003871		0.600			D02NSF		0.250
ENC005553		0.588			D04JHN		0.241
ENC000856		0.574			D0H6QU		0.234
ENC005003		0.567			D07AHW		0.232
ENC003280		0.565			D0AZ8C		0.225
ENC002045		0.560			D0S5CH		0.221

*Note: the compound similarity was calculated by RDKIT.