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	paecilin H
	Molecular Formula	C34H36O14
	IUPAC Name*	methyl5-hydroxy-6-[5-hydroxy-2-methoxycarbonyl-2-(5-methoxy-3-methyl-5-oxopentan-2-yl)-4-oxo-3H-chromen-8-yl]-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
	SMILES	COC(=O)CC(C)C(C)C1(C(=O)OC)CC(=O)c2c(O)ccc(-c3ccc4c(c3O)C(=O)CC(C(=O)OC)(C3OC(=O)CC3C)O4)c2O1
	InChI	InChI=1S/C34H36O14/c1-15(11-24(38)43-4)17(3)33(31(41)44-5)13-21(36)26-20(35)9-7-19(29(26)48-33)18-8-10-23-27(28(18)40)22(37)14-34(47-23,32(42)45-6)30-16(2)12-25(39)46-30/h7-10,15-17,30,35,40H,11-14H2,1-6H3/t15-,16-,17+,30+,33-,34-/m0/s1
	InChIKey	UQSJSUFVWDVBGK-VNFIZSSCSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Tetracarboxylic acids and Direct Parent: Tetracarboxylic acids and	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:	668.65	ALogp:	3.3
HBD:	2	HBA:	14
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	198.3	Aromatic Rings:	5
Heavy Atoms:	48	QED Weighted:	0.301

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.109	MDCK Permeability:	0.00003170
Pgp-inhibitor:	0.924	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.615	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.835

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.02	Plasma Protein Binding (PPB):	86.31%
Volume Distribution (VD):	0.408	Fu:	6.13%

ADMET: Metabolism

CYP1A2-inhibitor:	0.038	CYP1A2-substrate:	0.772
CYP2C19-inhibitor:	0.407	CYP2C19-substrate:	0.18
CYP2C9-inhibitor:	0.839	CYP2C9-substrate:	0.557
CYP2D6-inhibitor:	0.038	CYP2D6-substrate:	0.2
CYP3A4-inhibitor:	0.926	CYP3A4-substrate:	0.711

ADMET: Excretion

Clearance (CL):

14.322

Half-life (T1/2):

0.103

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.879
Drug-inuced Liver Injury (DILI):	0.972	AMES Toxicity:	0.023
Rat Oral Acute Toxicity:	0.913	Maximum Recommended Daily Dose:	0.05
Skin Sensitization:	0.009	Carcinogencity:	0.095
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.005

*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
ENC005727		0.884			D0T5XN		0.272
ENC005732		0.806			D07IPB		0.258
ENC005735		0.806			D01UBX		0.257
ENC005736		0.742			D0Q0PR		0.251
ENC005730		0.727			D01XWG		0.246
ENC005734		0.725			D07VLY		0.242
ENC003346		0.660			D0C9XJ		0.242
ENC005728		0.650			D01XDL		0.239
ENC003348		0.645			D0T8EH		0.232
ENC005733		0.610			D0F7CS		0.225

*Note: the compound similarity was calculated by RDKIT.