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 P
	Molecular Formula	C34H38O16
	IUPAC Name*	methyl5-hydroxy-6-[5-hydroxy-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-2-(1-hydroxy-4-methoxy-2-methyl-4-oxobutyl)-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)(C(O)C(C)CC(=O)OC)O4)c2O)O1
	InChI	InChI=1S/C34H38O16/c1-15(11-23(37)45-3)29(41)33(31(43)47-5)13-19(35)25-21(49-33)9-7-17(27(25)39)18-8-10-22-26(28(18)40)20(36)14-34(50-22,32(44)48-6)30(42)16(2)12-24(38)46-4/h7-10,15-16,29-30,39-42H,11-14H2,1-6H3/t15-,16-,29+,30+,33-,34-/m0/s1
	InChIKey	ZBMSEZQDWPRKQA-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:	702.66	ALogp:	1.6
HBD:	4	HBA:	16
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	238.7	Aromatic Rings:	4
Heavy Atoms:	50	QED Weighted:	0.194

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.495	MDCK Permeability:	0.00001520
Pgp-inhibitor:	0.376	Pgp-substrate:	0.323
Human Intestinal Absorption (HIA):	0.928	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.981

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.052	Plasma Protein Binding (PPB):	76.22%
Volume Distribution (VD):	0.502	Fu:	15.90%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.533
CYP2C19-inhibitor:	0.031	CYP2C19-substrate:	0.338
CYP2C9-inhibitor:	0.118	CYP2C9-substrate:	0.391
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.179
CYP3A4-inhibitor:	0.852	CYP3A4-substrate:	0.666

ADMET: Excretion

Clearance (CL):

10.817

Half-life (T1/2):

0.271

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.863
Drug-inuced Liver Injury (DILI):	0.97	AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0.802	Maximum Recommended Daily Dose:	0.018
Skin Sensitization:	0.005	Carcinogencity:	0.034
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.006

*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
ENC005728		0.887			D0T5XN		0.261
ENC005735		0.692			D07IPB		0.248
ENC003347		0.665			D0Q0PR		0.228
ENC005736		0.648			D01XWG		0.228
ENC005734		0.631			D01XDL		0.228
ENC005727		0.620			D07VLY		0.224
ENC003346		0.604			D0C9XJ		0.224
ENC005729		0.571			D01UBX		0.221
ENC005732		0.544			D03KIA		0.219
ENC005730		0.538			D0N1FS		0.218

*Note: the compound similarity was calculated by RDKIT.