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 K
	Molecular Formula	C30H32O10
	IUPAC Name*	4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid
	SMILES	CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)O)C)OC)C)O)C)O
	InChI	InChI=1S/C30H32O10/c1-11-10-19(31)16(6)23(32)20(11)29(36)40-26-15(5)13(3)22(27(38-9)18(26)8)30(37)39-25-14(4)12(2)21(28(34)35)24(33)17(25)7/h10,31-33H,1-9H3,(H,34,35)
	InChIKey	IGYZEKLJQWCRPT-UHFFFAOYSA-N
	Synonyms	Thielavin K; 4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-hydroxy-3,5,6-trimethylbenzoic acid
	CAS	NA
	PubChem CID	10940623
	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:	552.6	ALogp:	7.2
HBD:	4	HBA:	10
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	160.0	Aromatic Rings:	3
Heavy Atoms:	40	QED Weighted:	0.223

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.613	MDCK Permeability:	0.00001380
Pgp-inhibitor:	0.419	Pgp-substrate:	0.916
Human Intestinal Absorption (HIA):	0.933	20% Bioavailability (F20%):	0.341
30% Bioavailability (F30%):	0.037

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	99.80%
Volume Distribution (VD):	0.263	Fu:	1.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.038	CYP1A2-substrate:	0.944
CYP2C19-inhibitor:	0.047	CYP2C19-substrate:	0.066
CYP2C9-inhibitor:	0.581	CYP2C9-substrate:	0.118
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.117
CYP3A4-inhibitor:	0.049	CYP3A4-substrate:	0.09

ADMET: Excretion

Clearance (CL):

2.507

Half-life (T1/2):

0.317

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.054
Drug-inuced Liver Injury (DILI):	0.821	AMES Toxicity:	0.024
Rat Oral Acute Toxicity:	0.478	Maximum Recommended Daily Dose:	0.657
Skin Sensitization:	0.364	Carcinogencity:	0.028
Eye Corrosion:	0.003	Eye Irritation:	0.929
Respiratory Toxicity:	0.132

*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
ENC000992		0.864			D0WY9N		0.306
ENC002078		0.807			D03RTK		0.232
ENC003651		0.633			D0I3XG		0.232
ENC003680		0.620			D0FX2Q		0.228
ENC005301		0.619			D04WJO		0.225
ENC004140		0.568			D04ITO		0.217
ENC003695		0.528			D0V6OA		0.213
ENC004141		0.475			D0Q0PR		0.212
ENC003758		0.422			D0L5FY		0.209
ENC004448		0.338			D05QDC		0.209

*Note: the compound similarity was calculated by RDKIT.