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 A
	Molecular Formula	C32H30O14
	IUPAC Name*	methyl 5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
	SMILES	CC1CC(=O)OC1C2(CC(=O)C3=C(C=CC(=C3O2)C4=C5C(=C(C=C4)O)C(=O)CC(O5)(C6C(CC(=O)O6)C)C(=O)OC)O)C(=O)OC
	InChI	InChI=1S/C32H30O14/c1-13-9-21(37)43-27(13)31(29(39)41-3)11-19(35)23-17(33)7-5-15(25(23)45-31)16-6-8-18(34)24-20(36)12-32(30(40)42-4,46-26(16)24)28-14(2)10-22(38)44-28/h5-8,13-14,27-28,33-34H,9-12H2,1-4H3
	InChIKey	UJORNCQXCUJGMA-UHFFFAOYSA-N
	Synonyms	Paecilin A; methyl 5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
	CAS	NA
	PubChem CID	23582930
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Biphenols Direct Parent: Biphenols	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:	638.6	ALogp:	3.3
HBD:	2	HBA:	14
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	198.0	Aromatic Rings:	6
Heavy Atoms:	46	QED Weighted:	0.357

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.153	MDCK Permeability:	0.00003000
Pgp-inhibitor:	0.742	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.712	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.756

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025	Plasma Protein Binding (PPB):	84.78%
Volume Distribution (VD):	0.344	Fu:	7.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0.044	CYP1A2-substrate:	0.737
CYP2C19-inhibitor:	0.3	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.747	CYP2C9-substrate:	0.726
CYP2D6-inhibitor:	0.067	CYP2D6-substrate:	0.179
CYP3A4-inhibitor:	0.891	CYP3A4-substrate:	0.477

ADMET: Excretion

Clearance (CL):

15.865

Half-life (T1/2):

0.066

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.794
Drug-inuced Liver Injury (DILI):	0.971	AMES Toxicity:	0.055
Rat Oral Acute Toxicity:	0.94	Maximum Recommended Daily Dose:	0.1
Skin Sensitization:	0.016	Carcinogencity:	0.148
Eye Corrosion:	0.003	Eye Irritation:	0.009
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
ENC005731		1.000			D01XWG		0.258
ENC005733		0.775			D01UBX		0.256
ENC005732		0.684			D0T5XN		0.252
ENC003348		0.641			D01XDL		0.251
ENC005727		0.610			D07VLY		0.247
ENC005729		0.600			D0C9XJ		0.247
ENC005885		0.569			D07IPB		0.239
ENC005734		0.543			D0T8EH		0.236
ENC005735		0.533			D08LTU		0.231
ENC005736		0.524			D0Q0PR		0.231

*Note: the compound similarity was calculated by RDKIT.