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	Thielavin J
	Molecular Formula	C29H30O10
	IUPAC Name*	4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
	SMILES	CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3)C)C(=O)O)O)C)OC)C)O)C)O
	InChI	InChI=1S/C29H30O10/c1-11-9-18(30)15(5)23(31)21(11)28(35)39-25-14(4)13(3)22(26(37-8)17(25)7)29(36)38-19-10-12(2)20(27(33)34)24(32)16(19)6/h9-10,30-32H,1-8H3,(H,33,34)
	InChIKey	RLLCMRPOSFZYJJ-UHFFFAOYSA-N
	Synonyms	Thielavin J; 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoic acid
	CAS	NA
	PubChem CID	10875192
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Depsides and depsidones Subclass: No Rank at Level Subclass Direct Parent: Depsides and depsidones	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:	538.5	ALogp:	6.8
HBD:	4	HBA:	10
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	160.0	Aromatic Rings:	3
Heavy Atoms:	39	QED Weighted:	0.236

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.711	MDCK Permeability:	0.00001230
Pgp-inhibitor:	0.367	Pgp-substrate:	0.875
Human Intestinal Absorption (HIA):	0.807	20% Bioavailability (F20%):	0.122
30% Bioavailability (F30%):	0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	99.56%
Volume Distribution (VD):	0.32	Fu:	1.00%

ADMET: Metabolism

CYP1A2-inhibitor:	0.048	CYP1A2-substrate:	0.931
CYP2C19-inhibitor:	0.054	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.621	CYP2C9-substrate:	0.1
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.119
CYP3A4-inhibitor:	0.054	CYP3A4-substrate:	0.09

ADMET: Excretion

Clearance (CL):

2.891

Half-life (T1/2):

0.474

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.029
Drug-inuced Liver Injury (DILI):	0.873	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.601	Maximum Recommended Daily Dose:	0.672
Skin Sensitization:	0.452	Carcinogencity:	0.028
Eye Corrosion:	0.003	Eye Irritation:	0.918
Respiratory Toxicity:	0.261

*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
ENC002085		0.807			D0WY9N		0.301
ENC000992		0.720			D03RTK		0.252
ENC003651		0.702			D0I3XG		0.246
ENC005301		0.697			D04WJO		0.240
ENC004140		0.640			D0L5FY		0.231
ENC003680		0.630			D0FX2Q		0.230
ENC003695		0.587			D06GCK		0.230
ENC003758		0.532			D05QDC		0.230
ENC004141		0.509			D0Q0PR		0.228
ENC003732		0.416			D0N1FS		0.224

*Note: the compound similarity was calculated by RDKIT.