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	Globosuxanthone A
	Molecular Formula	C15H12O7
	IUPAC Name*	methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2H-xanthene-1-carboxylate
	SMILES	COC(=O)[C@@]1([C@@H](C=CC2=C1C(=O)C3=C(C=CC=C3O2)O)O)O
	InChI	InChI=1S/C15H12O7/c1-21-14(19)15(20)10(17)6-5-9-12(15)13(18)11-7(16)3-2-4-8(11)22-9/h2-6,10,16-17,20H,1H3/t10-,15+/m1/s1
	InChIKey	HEFOWMGZUBJFBY-BMIGLBTASA-N
	Synonyms	Globosuxanthone A; MLS004257380; CHEBI:68712; SMR003082512; HY-125727; CS-0093427; Q27137132; 1R,2R,8-trihydroxanthenone-1-carboxylic acid methyl ester; methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2H-xanthene-1-carboxylate; rel-methyl (1R,2R)-1,2,8-trihydroxy-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate
	CAS	NA
	PubChem CID	16046111
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

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:	304.25	ALogp:	1.1
HBD:	3	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	113.0	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.662

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.796	MDCK Permeability:	0.00001560
Pgp-inhibitor:	0.009	Pgp-substrate:	0.143
Human Intestinal Absorption (HIA):	0.021	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.125

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.597	Plasma Protein Binding (PPB):	80.83%
Volume Distribution (VD):	0.961	Fu:	23.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.383	CYP1A2-substrate:	0.938
CYP2C19-inhibitor:	0.258	CYP2C19-substrate:	0.653
CYP2C9-inhibitor:	0.183	CYP2C9-substrate:	0.357
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.216
CYP3A4-inhibitor:	0.231	CYP3A4-substrate:	0.737

ADMET: Excretion

Clearance (CL):

0.86

Half-life (T1/2):

0.794

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.819
Drug-inuced Liver Injury (DILI):	0.971	AMES Toxicity:	0.614
Rat Oral Acute Toxicity:	0.185	Maximum Recommended Daily Dose:	0.056
Skin Sensitization:	0.336	Carcinogencity:	0.027
Eye Corrosion:	0.003	Eye Irritation:	0.03
Respiratory Toxicity:	0.046

*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
ENC004884		1.000			D0K8KX		0.277
ENC004138		0.718			D0E3OF		0.263
ENC004286		0.627			D07MGA		0.260
ENC004284		0.603			D04AIT		0.255
ENC002954		0.603			D06GCK		0.252
ENC004886		0.475			D08QJS		0.252
ENC004885		0.468			D0S0LZ		0.252
ENC002283		0.468			D0H1AR		0.252
ENC004287		0.457			D0J2NK		0.248
ENC002469		0.424			D0Z3DY		0.247

*Note: the compound similarity was calculated by RDKIT.