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 O
	Molecular Formula	C34H36O15
	IUPAC Name*	methyl6-[2-(4-ethoxy-1-hydroxy-2-methyl-4-oxobutyl)-5-hydroxy-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
	SMILES	CCOC(=O)CC(C)C(O)C1(C(=O)OC)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)CC(C(=O)OC)(C3OC(=O)CC3C)O4)c2O)O1
	InChI	InChI=1S/C34H36O15/c1-6-46-23(37)11-15(2)29(41)33(31(42)44-4)13-19(35)25-21(48-33)9-7-17(27(25)39)18-8-10-22-26(28(18)40)20(36)14-34(49-22,32(43)45-5)30-16(3)12-24(38)47-30/h7-10,15-16,29-30,39-41H,6,11-14H2,1-5H3/t15-,16-,29+,30+,33-,34-/m0/s1
	InChIKey	RZKKRKJNFWVTKM-NHHXLWFISA-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:	684.65	ALogp:	2.4
HBD:	3	HBA:	15
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	218.5	Aromatic Rings:	5
Heavy Atoms:	49	QED Weighted:	0.255

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.267	MDCK Permeability:	0.00003020
Pgp-inhibitor:	0.54	Pgp-substrate:	0.03
Human Intestinal Absorption (HIA):	0.654	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.907

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.018	Plasma Protein Binding (PPB):	84.29%
Volume Distribution (VD):	0.412	Fu:	4.97%

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.511
CYP2C19-inhibitor:	0.152	CYP2C19-substrate:	0.127
CYP2C9-inhibitor:	0.591	CYP2C9-substrate:	0.729
CYP2D6-inhibitor:	0.039	CYP2D6-substrate:	0.176
CYP3A4-inhibitor:	0.885	CYP3A4-substrate:	0.595

ADMET: Excretion

Clearance (CL):

13.948

Half-life (T1/2):

0.127

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.809
Drug-inuced Liver Injury (DILI):	0.972	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.859	Maximum Recommended Daily Dose:	0.016
Skin Sensitization:	0.009	Carcinogencity:	0.121
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.004

*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
ENC005735		0.920			D07IPB		0.284
ENC005734		0.884			D0T5XN		0.281
ENC005727		0.814			D01XWG		0.255
ENC005729		0.742			D07VLY		0.251
ENC005732		0.719			D0C9XJ		0.251
ENC003347		0.679			D01XDL		0.249
ENC005733		0.671			D01UBX		0.248
ENC005737		0.648			D0T8EH		0.240
ENC005885		0.633			D0Q0PR		0.235
ENC003346		0.617			D00HDU		0.226

*Note: the compound similarity was calculated by RDKIT.