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	asperlention E
	Molecular Formula	C35H34O15
	IUPAC Name*	methyl4-acetyloxy-1,8-dihydroxy-5-[5-hydroxy-2-(2-methoxy-2-oxoethyl)-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromen-6-yl]-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
	SMILES	COC(=O)CC1(C2CCC(=O)O2)CC(=O)c2c(cc(C)c(-c3ccc(O)c4c3OC3(C(=O)OC)C(=C(O)CC(C)C3OC(C)=O)C4=O)c2O)O1
	InChI	InChI=1S/C35H34O15/c1-14-11-21-26(20(39)12-34(49-21,13-24(41)45-4)22-8-9-23(40)48-22)29(42)25(14)17-6-7-18(37)27-30(43)28-19(38)10-15(2)32(47-16(3)36)35(28,33(44)46-5)50-31(17)27/h6-7,11,15,22,32,37-38,42H,8-10,12-13H2,1-5H3/t15-,22-,32-,34?,35+/m0/s1
	InChIKey	DTOZRJBHYVTXIV-YCXRYJPASA-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: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Xanthones	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:	694.64	ALogp:	3.3
HBD:	3	HBA:	15
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	218.5	Aromatic Rings:	6
Heavy Atoms:	50	QED Weighted:	0.287

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.203	MDCK Permeability:	0.00003110
Pgp-inhibitor:	0.835	Pgp-substrate:	0.581
Human Intestinal Absorption (HIA):	0.837	20% Bioavailability (F20%):	0.015
30% Bioavailability (F30%):	0.924

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	Plasma Protein Binding (PPB):	84.13%
Volume Distribution (VD):	0.45	Fu:	6.61%

ADMET: Metabolism

CYP1A2-inhibitor:	0.019	CYP1A2-substrate:	0.133
CYP2C19-inhibitor:	0.048	CYP2C19-substrate:	0.066
CYP2C9-inhibitor:	0.151	CYP2C9-substrate:	0.443
CYP2D6-inhibitor:	0.077	CYP2D6-substrate:	0.134
CYP3A4-inhibitor:	0.757	CYP3A4-substrate:	0.391

ADMET: Excretion

Clearance (CL):

4.098

Half-life (T1/2):

0.045

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.88
Drug-inuced Liver Injury (DILI):	0.964	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.969	Maximum Recommended Daily Dose:	0.47
Skin Sensitization:	0.015	Carcinogencity:	0.03
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.02

*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
ENC006113		0.868			D07IPB		0.274
ENC006117		0.737			D01UBX		0.272
ENC006115		0.706			D01XWG		0.271
ENC006116		0.696			D0T5XN		0.264
ENC005730		0.506			D0Q0PR		0.262
ENC005885		0.483			D0T8EH		0.261
ENC003348		0.483			D07VLY		0.260
ENC005069		0.480			D0C9XJ		0.260
ENC003346		0.472			D03RTK		0.253
ENC005727		0.470			D0FX2Q		0.251

*Note: the compound similarity was calculated by RDKIT.