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 D
	Molecular Formula	C34H32O15
	IUPAC Name*	methyl4-acetyloxy-1,8-dihydroxy-5-[5-hydroxy-2-methoxycarbonyl-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)C1(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/C34H32O15/c1-13-11-20-24(19(38)12-33(48-20,31(42)44-4)21-8-9-22(39)47-21)27(40)23(13)16-6-7-17(36)25-28(41)26-18(37)10-14(2)30(46-15(3)35)34(26,32(43)45-5)49-29(16)25/h6-7,11,14,21,30,36-37,40H,8-10,12H2,1-5H3/t14-,21-,30-,33?,34+/m0/s1
	InChIKey	WAVXQOUDBSYDAC-YAZPYZJBSA-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:	680.62	ALogp:	2.9
HBD:	3	HBA:	15
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	218.5	Aromatic Rings:	6
Heavy Atoms:	49	QED Weighted:	0.303

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.2	MDCK Permeability:	0.00003080
Pgp-inhibitor:	0.896	Pgp-substrate:	0.251
Human Intestinal Absorption (HIA):	0.746	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.888

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.012	Plasma Protein Binding (PPB):	87.43%
Volume Distribution (VD):	0.563	Fu:	5.66%

ADMET: Metabolism

CYP1A2-inhibitor:	0.018	CYP1A2-substrate:	0.313
CYP2C19-inhibitor:	0.053	CYP2C19-substrate:	0.071
CYP2C9-inhibitor:	0.152	CYP2C9-substrate:	0.417
CYP2D6-inhibitor:	0.07	CYP2D6-substrate:	0.148
CYP3A4-inhibitor:	0.766	CYP3A4-substrate:	0.51

ADMET: Excretion

Clearance (CL):

3.568

Half-life (T1/2):

0.025

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.878
Drug-inuced Liver Injury (DILI):	0.969	AMES Toxicity:	0.027
Rat Oral Acute Toxicity:	0.971	Maximum Recommended Daily Dose:	0.371
Skin Sensitization:	0.016	Carcinogencity:	0.042
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.012

*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
ENC006114		0.868			D01XWG		0.276
ENC006116		0.732			D01UBX		0.270
ENC006115		0.709			D07IPB		0.266
ENC006117		0.696			D0T5XN		0.262
ENC005885		0.545			D0Q0PR		0.260
ENC003348		0.545			D0T8EH		0.259
ENC005730		0.506			D0C9XJ		0.258
ENC005727		0.494			D07VLY		0.258
ENC005729		0.494			D03RTK		0.257
ENC002945		0.473			D0FX2Q		0.255

*Note: the compound similarity was calculated by RDKIT.