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	Regiolone
	Molecular Formula	C10H10O3
	IUPAC Name*	(4R)-4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
	SMILES	C1CC(=O)C2=C([C@@H]1O)C=CC=C2O
	InChI	InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m1/s1
	InChIKey	ZXYYTDCENDYKBR-SSDOTTSWSA-N
	Synonyms	Regiolone; 137494-04-3; (4R)-4,8-Dihydroxy-3,4-dihydro-2H-naphthalen-1-one; (R)-(-)-Regiolone; Regiolone, (R)-(-)-; CP52QT43RP; 1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (R)-; (4R)-3,4-Dihydro-4,8-dihydroxy-1(2H)-naphthalenone; 1(2H)-Naphthalenone, 3,4-dihydro-4,8-dihydroxy-, (4R)-; (-)-isosclerone; (?)-Regiolone; UNII-CP52QT43RP; ISOSCLERONE, (R)-; CHEMBL482610; ZINC13460029; (4R)-4,8-Dihydroxy-alpha-tetralone; AKOS028109227; (4R)-4,8-DIHYDROXY-.ALPHA.-TETRALONE
	CAS	137494-04-3
	PubChem CID	44576009
	ChEMBL ID	CHEMBL482610

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Tetralins Subclass: No Rank at Level Subclass Direct Parent: Tetralins	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:	1.1
HBD:	2	HBA:	3
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	2
Heavy Atoms:	13	QED Weighted:	0.638

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.576	MDCK Permeability:	0.00001390
Pgp-inhibitor:	0.003	Pgp-substrate:	0.142
Human Intestinal Absorption (HIA):	0.147	20% Bioavailability (F20%):	0.945
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.436	Plasma Protein Binding (PPB):	32.46%
Volume Distribution (VD):	0.823	Fu:	64.78%

ADMET: Metabolism

CYP1A2-inhibitor:	0.211	CYP1A2-substrate:	0.502
CYP2C19-inhibitor:	0.094	CYP2C19-substrate:	0.286
CYP2C9-inhibitor:	0.044	CYP2C9-substrate:	0.818
CYP2D6-inhibitor:	0.053	CYP2D6-substrate:	0.617
CYP3A4-inhibitor:	0.011	CYP3A4-substrate:	0.264

ADMET: Excretion

Clearance (CL):

8.312

Half-life (T1/2):

0.744

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.132
Drug-inuced Liver Injury (DILI):	0.145	AMES Toxicity:	0.477
Rat Oral Acute Toxicity:	0.366	Maximum Recommended Daily Dose:	0.29
Skin Sensitization:	0.435	Carcinogencity:	0.392
Eye Corrosion:	0.008	Eye Irritation:	0.797
Respiratory Toxicity:	0.263

*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
ENC005241		1.000			D07HBX		0.286
ENC005395		1.000			D0H6QU		0.274
ENC004791		1.000			D0A3ZU		0.264
ENC006050		0.714			D0R8PX		0.262
ENC002458		0.667			D00ZFP		0.257
ENC005720		0.636			D06OMW		0.254
ENC004790		0.574			D0Q5NX		0.254
ENC001083		0.574			D09OQV		0.250
ENC005067		0.574			D01WJL		0.250
ENC003360		0.574			D04QZD		0.250

*Note: the compound similarity was calculated by RDKIT.