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	Terphenyllin
	Molecular Formula	C20H18O5
	IUPAC Name*	2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol
	SMILES	COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC=C(C=C3)O
	InChI	InChI=1S/C20H18O5/c1-24-17-11-16(12-3-7-14(21)8-4-12)20(25-2)19(23)18(17)13-5-9-15(22)10-6-13/h3-11,21-23H,1-2H3
	InChIKey	YNEMPXKRLPZFAX-UHFFFAOYSA-N
	Synonyms	Terphenyllin; 52452-60-5; CHEBI:67537; JSR23Q1DOZ; [1,1':4',1''-Terphenyl]-2',4,4''-triol, 3',6'-dimethoxy-; NSC-299114; 3',6'-dimethoxy-[1,1':4',1''-terphenyl]-2',4,4''-triol; (1,1':4',1''-Terphenyl)-2',4,4''-triol, 3',6'-dimethoxy-; 2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol; NSC 299114; UNII-JSR23Q1DOZ; CHEMBL1795466; DTXSID50200452; CCA45260; ZINC1871615; BDBM50457916; MFCD08274598; NSC299114; AKOS030213226; HY-119821; CS-0078073; 2,5-bis(4-hydroxyphenyl)-3,6-dimethoxy-phenol; Q27136006; 1,4-DIMETHOXY-2,4',4''-TRIHYDROXY-P-TERPHENYL; [1,1''-Terphenyl]-2',4,4''-triol, 3',6'-dimethoxy-; 3',6'-dimethoxy-1,1':4',1''-terphenyl-2',4,4''-triol; [1,1':4',1''-Terphenyl]-2',4,4''-triol,3',6'-dimethoxy-; NCGC00347799-02!2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol; 3',6'-DIMETHOXY(1,1':4',1''-TERPHENYL)-2',4,4''-TRIOL
	CAS	52452-60-5
	PubChem CID	100437
	ChEMBL ID	CHEMBL1795466

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Terphenyls Direct Parent: P-terphenyls	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:	338.4	ALogp:	4.1
HBD:	3	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	79.2	Aromatic Rings:	3
Heavy Atoms:	25	QED Weighted:	0.64

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.796	MDCK Permeability:	0.00001450
Pgp-inhibitor:	0.007	Pgp-substrate:	0.017
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.107
30% Bioavailability (F30%):	0.067

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.013	Plasma Protein Binding (PPB):	99.38%
Volume Distribution (VD):	0.575	Fu:	1.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.93	CYP1A2-substrate:	0.859
CYP2C19-inhibitor:	0.926	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.688	CYP2C9-substrate:	0.951
CYP2D6-inhibitor:	0.657	CYP2D6-substrate:	0.922
CYP3A4-inhibitor:	0.681	CYP3A4-substrate:	0.474

ADMET: Excretion

Clearance (CL):

7.955

Half-life (T1/2):

0.823

ADMET: Toxicity

hERG Blockers:	0.211	Human Hepatotoxicity (H-HT):	0.025
Drug-inuced Liver Injury (DILI):	0.8	AMES Toxicity:	0.173
Rat Oral Acute Toxicity:	0.216	Maximum Recommended Daily Dose:	0.028
Skin Sensitization:	0.641	Carcinogencity:	0.123
Eye Corrosion:	0.003	Eye Irritation:	0.72
Respiratory Toxicity:	0.16

*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
ENC005871		0.810			D0Y2NE		0.370
ENC005869		0.810			D09ZQN		0.370
ENC005870		0.810			D0Q9ON		0.364
ENC005038		0.803			D00LFB		0.358
ENC002755		0.803			D06GCK		0.350
ENC005039		0.753			D0JY8T		0.323
ENC002858		0.747			D01XBA		0.320
ENC002776		0.663			D06TJJ		0.315
ENC002452		0.663			D03UOT		0.314
ENC005866		0.638			D06LOQ		0.308

*Note: the compound similarity was calculated by RDKIT.