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 K
	Molecular Formula	C33H34O15
	IUPAC Name*	methyl5-hydroxy-8-[5-hydroxy-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-2-methoxycarbonyl-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(O)C1(C(=O)OC)CC(=O)c2c(O)ccc(-c3ccc(O)c4c3OC(C(=O)OC)(C3OC(=O)CC3C)CC4=O)c2O1
	InChI	InChI=1S/C33H34O15/c1-14(10-22(38)43-3)28(40)32(30(41)44-4)12-20(36)24-18(34)8-6-16(26(24)47-32)17-7-9-19(35)25-21(37)13-33(31(42)45-5,48-27(17)25)29-15(2)11-23(39)46-29/h6-9,14-15,28-29,34-35,40H,10-13H2,1-5H3/t14-,15-,28+,29+,32-,33-/m0/s1
	InChIKey	IDMKUZRJCXHKFV-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: 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:	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:	-5.247	MDCK Permeability:	0.00001800
Pgp-inhibitor:	0.556	Pgp-substrate:	0.033
Human Intestinal Absorption (HIA):	0.859	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.921

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.033	Plasma Protein Binding (PPB):	79.18%
Volume Distribution (VD):	0.389	Fu:	12.75%

ADMET: Metabolism

CYP1A2-inhibitor:	0.025	CYP1A2-substrate:	0.698
CYP2C19-inhibitor:	0.089	CYP2C19-substrate:	0.086
CYP2C9-inhibitor:	0.419	CYP2C9-substrate:	0.521
CYP2D6-inhibitor:	0.034	CYP2D6-substrate:	0.153
CYP3A4-inhibitor:	0.91	CYP3A4-substrate:	0.554

ADMET: Excretion

Clearance (CL):

12.83

Half-life (T1/2):

0.13

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.818
Drug-inuced Liver Injury (DILI):	0.969	AMES Toxicity:	0.027
Rat Oral Acute Toxicity:	0.923	Maximum Recommended Daily Dose:	0.085
Skin Sensitization:	0.009	Carcinogencity:	0.065
Eye Corrosion:	0.003	Eye Irritation:	0.008
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		0.266
ENC005729		0.806			D07IPB		0.258
ENC005735		0.781			D01UBX		0.251
ENC005736		0.719			D01XWG		0.246
ENC005734		0.702			D0Q0PR		0.245
ENC005731		0.684			D0C9XJ		0.242
ENC002448		0.684			D07VLY		0.242
ENC003346		0.650			D01XDL		0.239
ENC005728		0.620			D0T8EH		0.232
ENC005730		0.609			D08FPM		0.229

*Note: the compound similarity was calculated by RDKIT.