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	Prenylterphenyllin B
	Molecular Formula	C25H26O5
	IUPAC Name*	5-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(4-hydroxyphenyl)-3,6-dimethoxyphenol
	SMILES	CC(=CCC1=C(C=CC(=C1)C2=CC(=C(C(=C2OC)O)C3=CC=C(C=C3)O)OC)O)C
	InChI	InChI=1S/C25H26O5/c1-15(2)5-6-18-13-17(9-12-21(18)27)20-14-22(29-3)23(24(28)25(20)30-4)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3
	InChIKey	IWVBXHCTGZHCPU-UHFFFAOYSA-N
	Synonyms	Prenylterphenyllin B; CHEBI:67527; CHEMBL1795459; DTXSID801315242; Q27135995; 3',6'-dimethoxy-3''-(3-methylbut-2-en-1-yl)-1,1':4',1''-terphenyl-2',4,4''-triol; 1297472-16-2
	CAS	1297472-16-2
	PubChem CID	53356515
	ChEMBL ID	CHEMBL1795459

*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:	406.5	ALogp:	6.0
HBD:	3	HBA:	5
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	79.2	Aromatic Rings:	3
Heavy Atoms:	30	QED Weighted:	0.45

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.856	MDCK Permeability:	0.00001270
Pgp-inhibitor:	0.334	Pgp-substrate:	0.013
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.83
30% Bioavailability (F30%):	0.196

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.006	Plasma Protein Binding (PPB):	98.96%
Volume Distribution (VD):	0.746	Fu:	1.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.835	CYP1A2-substrate:	0.724
CYP2C19-inhibitor:	0.958	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.852	CYP2C9-substrate:	0.943
CYP2D6-inhibitor:	0.71	CYP2D6-substrate:	0.916
CYP3A4-inhibitor:	0.45	CYP3A4-substrate:	0.378

ADMET: Excretion

Clearance (CL):

9.436

Half-life (T1/2):

0.508

ADMET: Toxicity

hERG Blockers:	0.086	Human Hepatotoxicity (H-HT):	0.137
Drug-inuced Liver Injury (DILI):	0.744	AMES Toxicity:	0.059
Rat Oral Acute Toxicity:	0.082	Maximum Recommended Daily Dose:	0.098
Skin Sensitization:	0.69	Carcinogencity:	0.044
Eye Corrosion:	0.003	Eye Irritation:	0.6
Respiratory Toxicity:	0.188

*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
ENC002452		0.953			D06GCK		0.357
ENC005868		0.798			D0Q9ON		0.333
ENC005867		0.798			D0Q0PR		0.329
ENC002758		0.787			D0J7RK		0.295
ENC002453		0.745			D0AZ8C		0.293
ENC005039		0.703			D06FOU		0.288
ENC002011		0.686			D07MGA		0.286
ENC000826		0.663			D04UZN		0.279
ENC005870		0.625			D0K8KX		0.277
ENC005871		0.625			D06KYN		0.276

*Note: the compound similarity was calculated by RDKIT.