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 N
	Molecular Formula	C33H34O15
	IUPAC Name*	methyl5-hydroxy-6-[5-hydroxy-2-methoxycarbonyl-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-4-oxo-3H-chromen-6-yl]-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromene-2-carboxylate
	SMILES	COC(=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/C33H34O15/c1-14(10-22(36)43-3)28(40)32(30(41)44-4)12-18(34)24-20(47-32)8-6-16(26(24)38)17-7-9-21-25(27(17)39)19(35)13-33(48-21,31(42)45-5)29-15(2)11-23(37)46-29/h6-9,14-15,28-29,38-40H,10-13H2,1-5H3/t14-,15-,28+,29+,32-,33-/m0/s1
	InChIKey	CDRXXQLYSTVHDM-MMJMNZOWSA-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:	670.62	ALogp:	2.0
HBD:	3	HBA:	15
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	218.5	Aromatic Rings:	5
Heavy Atoms:	48	QED Weighted:	0.272

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.299	MDCK Permeability:	0.00002440
Pgp-inhibitor:	0.566	Pgp-substrate:	0.05
Human Intestinal Absorption (HIA):	0.896	20% Bioavailability (F20%):	0.008
30% Bioavailability (F30%):	0.943

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.027	Plasma Protein Binding (PPB):	80.16%
Volume Distribution (VD):	0.451	Fu:	10.25%

ADMET: Metabolism

CYP1A2-inhibitor:	0.021	CYP1A2-substrate:	0.574
CYP2C19-inhibitor:	0.067	CYP2C19-substrate:	0.127
CYP2C9-inhibitor:	0.303	CYP2C9-substrate:	0.609
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.19
CYP3A4-inhibitor:	0.884	CYP3A4-substrate:	0.607

ADMET: Excretion

Clearance (CL):

13.714

Half-life (T1/2):

0.163

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.874
Drug-inuced Liver Injury (DILI):	0.973	AMES Toxicity:	0.022
Rat Oral Acute Toxicity:	0.877	Maximum Recommended Daily Dose:	0.022
Skin Sensitization:	0.008	Carcinogencity:	0.091
Eye Corrosion:	0.003	Eye Irritation:	0.007
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
ENC005736		0.920			D0T5XN		0.279
ENC005734		0.904			D07IPB		0.270
ENC005727		0.884			D01XWG		0.259
ENC005729		0.806			D0C9XJ		0.255
ENC005732		0.781			D07VLY		0.255
ENC003347		0.738			D01XDL		0.253
ENC005737		0.692			D01UBX		0.246
ENC005733		0.684			D0T8EH		0.244
ENC003346		0.671			D0Q0PR		0.239
ENC005885		0.645			D0F7CS		0.225

*Note: the compound similarity was calculated by RDKIT.