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 H
	Molecular Formula	C35H34O15
	IUPAC Name*	methyl4-acetyloxy-1,8-dihydroxy-3-methyl-9-oxo-5-[1,5,8-trihydroxy-10a-(2-methoxy-2-oxoethyl)-3-methyl-9-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate
	SMILES	COC(=O)CC12Oc3cc(C)c(-c4ccc(O)c5c4OC4(C(=O)OC)C(=C(O)CC(C)C4OC(C)=O)C5=O)c(O)c3C(=O)C1=C(O)CCC2O
	InChI	InChI=1S/C35H34O15/c1-13-11-20-25(30(44)26-18(38)8-9-21(40)34(26,49-20)12-22(41)46-4)28(42)23(13)16-6-7-17(37)24-29(43)27-19(39)10-14(2)32(48-15(3)36)35(27,33(45)47-5)50-31(16)24/h6-7,11,14,21,32,37-40,42H,8-10,12H2,1-5H3/t14-,21-,32-,34?,35+/m0/s1
	InChIKey	KZZFLBSTIHXGCU-OQAHDHDOSA-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:	3.2
HBD:	5	HBA:	15
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	232.6	Aromatic Rings:	6
Heavy Atoms:	50	QED Weighted:	0.22

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.477	MDCK Permeability:	0.00001120
Pgp-inhibitor:	0.81	Pgp-substrate:	0.992
Human Intestinal Absorption (HIA):	0.829	20% Bioavailability (F20%):	0.09
30% Bioavailability (F30%):	0.901

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.005	Plasma Protein Binding (PPB):	86.22%
Volume Distribution (VD):	0.543	Fu:	6.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.291
CYP2C19-inhibitor:	0.016	CYP2C19-substrate:	0.074
CYP2C9-inhibitor:	0.031	CYP2C9-substrate:	0.19
CYP2D6-inhibitor:	0.026	CYP2D6-substrate:	0.126
CYP3A4-inhibitor:	0.716	CYP3A4-substrate:	0.324

ADMET: Excretion

Clearance (CL):

4.17

Half-life (T1/2):

0.028

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.91
Drug-inuced Liver Injury (DILI):	0.951	AMES Toxicity:	0.016
Rat Oral Acute Toxicity:	0.994	Maximum Recommended Daily Dose:	0.74
Skin Sensitization:	0.015	Carcinogencity:	0.016
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.051

*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
ENC006116		0.867			D07IPB		0.288
ENC006114		0.737			D01XWG		0.286
ENC006113		0.696			D0T5XN		0.284
ENC006115		0.669			D0C9XJ		0.282
ENC005073		0.538			D07VLY		0.282
ENC005074		0.517			D01UBX		0.273
ENC005730		0.492			D0FX2Q		0.270
ENC005075		0.487			D0Q0PR		0.270
ENC004764		0.471			D0T8EH		0.262
ENC005070		0.469			D01XDL		0.259

*Note: the compound similarity was calculated by RDKIT.