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	Catalponol
	Molecular Formula	C15H18O2
	IUPAC Name*	(2R,4S)-4-hydroxy-2-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one
	SMILES	CC(=CC[C@@H]1C[C@@H](C2=CC=CC=C2C1=O)O)C
	InChI	InChI=1S/C15H18O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11,14,16H,8-9H2,1-2H3/t11-,14+/m1/s1
	InChIKey	BTQXIESSQVRLCV-RISCZKNCSA-N
	Synonyms	Catalponol; 34168-56-4; (2R,4S)-4-hydroxy-2-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one; 1(2H)-Naphthalenone,3,4-dihydro-4-hydroxy- 2-(3-methyl-2-butenyl)-,(2R,4S)-; CHEMBL496250; DTXSID70187771; HY-N3550; ZINC5158854; AKOS032948764; CS-0023818; (3R,4S)-4-Hydroxy-3-(2'-isopentenyl)-1,2,3,4-tetrahydronaphthalen-1-one; 2alpha-(3-Methyl-2-butenyl)-4alpha-hydroxy-1,2,3,4-tetrahydronaphthalene-1-one
	CAS	34168-56-4
	PubChem CID	169570
	ChEMBL ID	CHEMBL496250

*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:	230.3	ALogp:	2.9
HBD:	1	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	37.3	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.778

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.552	MDCK Permeability:	0.00002460
Pgp-inhibitor:	0.038	Pgp-substrate:	0.176
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.069
30% Bioavailability (F30%):	0.619

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.746	Plasma Protein Binding (PPB):	93.22%
Volume Distribution (VD):	1.452	Fu:	5.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.719	CYP1A2-substrate:	0.542
CYP2C19-inhibitor:	0.745	CYP2C19-substrate:	0.68
CYP2C9-inhibitor:	0.269	CYP2C9-substrate:	0.884
CYP2D6-inhibitor:	0.037	CYP2D6-substrate:	0.5
CYP3A4-inhibitor:	0.115	CYP3A4-substrate:	0.366

ADMET: Excretion

Clearance (CL):

12.031

Half-life (T1/2):

0.157

ADMET: Toxicity

hERG Blockers:	0.055	Human Hepatotoxicity (H-HT):	0.774
Drug-inuced Liver Injury (DILI):	0.141	AMES Toxicity:	0.159
Rat Oral Acute Toxicity:	0.376	Maximum Recommended Daily Dose:	0.927
Skin Sensitization:	0.144	Carcinogencity:	0.461
Eye Corrosion:	0.008	Eye Irritation:	0.486
Respiratory Toxicity:	0.767

*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
ENC000973		0.593			D04QZD		0.278
ENC006142		0.446			D03GET		0.277
ENC004793		0.397			D0W6DG		0.265
ENC001031		0.393			D06BYV		0.265
ENC006049		0.371			D0GY5Z		0.262
ENC006048		0.371			D08EOD		0.257
ENC001083		0.349			D0T3NY		0.257
ENC004861		0.338			D0R8PX		0.257
ENC004862		0.333			D01PZD		0.256
ENC005244		0.328			D07HBX		0.254

*Note: the compound similarity was calculated by RDKIT.