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	Phonmxanthone E
	Molecular Formula	C34H36O14
	IUPAC Name*	[7-[5-acetyloxy-1,8-dihydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-6,7-dihydro-5H-xanthen-2-yl]-1,4,8-trihydroxy-3-methyl-9-oxo-3,4,6,7-tetrahydro-2H-xanthen-4a-yl]methylacetate
	SMILES	CC(=O)OCC12OC3=CCC(c4ccc5c(c4O)C(=O)C4=C(O)CC(C)C(OC(C)=O)C4(CO)O5)C(O)=C3C(=O)C1=C(O)CC(C)C2O
	InChI	InChI=1S/C34H36O14/c1-13-9-19(38)26-30(43)24-22(48-34(26,31(13)44)12-45-15(3)36)8-6-18(28(24)41)17-5-7-21-23(27(17)40)29(42)25-20(39)10-14(2)32(46-16(4)37)33(25,11-35)47-21/h5,7-8,13-14,18,31-32,35,38-41,44H,6,9-12H2,1-4H3/t13-,14-,18?,31-,32-,33+,34+/m0/s1
	InChIKey	WMUHZQFVKQWPQR-FCGGQDMGSA-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:	668.65	ALogp:	2.8
HBD:	6	HBA:	14
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	226.6	Aromatic Rings:	6
Heavy Atoms:	48	QED Weighted:	0.247

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.386	MDCK Permeability:	0.00003370
Pgp-inhibitor:	0.921	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.905	20% Bioavailability (F20%):	0.91
30% Bioavailability (F30%):	0.946

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	Plasma Protein Binding (PPB):	82.83%
Volume Distribution (VD):	0.297	Fu:	14.90%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006	CYP1A2-substrate:	0.073
CYP2C19-inhibitor:	0.014	CYP2C19-substrate:	0.124
CYP2C9-inhibitor:	0.013	CYP2C9-substrate:	0.091
CYP2D6-inhibitor:	0.017	CYP2D6-substrate:	0.079
CYP3A4-inhibitor:	0.792	CYP3A4-substrate:	0.304

ADMET: Excretion

Clearance (CL):

1.259

Half-life (T1/2):

0.071

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.922
Drug-inuced Liver Injury (DILI):	0.953	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.999	Maximum Recommended Daily Dose:	0.749
Skin Sensitization:	0.028	Carcinogencity:	0.022
Eye Corrosion:	0.003	Eye Irritation:	0.003
Respiratory Toxicity:	0.129

*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
ENC005070		0.626			D0T5XN		0.291
ENC005074		0.576			D0C9XJ		0.283
ENC004764		0.559			D07VLY		0.283
ENC002870		0.523			D01XWG		0.280
ENC001973		0.523			D01XDL		0.267
ENC005073		0.518			D07IPB		0.264
ENC001991		0.512			D0FX2Q		0.258
ENC003646		0.509			D0G3DL		0.251
ENC005075		0.508			D0T8EH		0.250
ENC002978		0.481			D05CHI		0.245

*Note: the compound similarity was calculated by RDKIT.