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	Diaporxanthone F
	Molecular Formula	C32H32O13
	IUPAC Name*	[7-[1,5,8-trihydroxy-10a-(hydroxymethyl)-6-methyl-9-oxo-6,7-dihydro-5H-xanthen-2-yl]-1,8-dihydroxy-4a-(hydroxymethyl)-3-methyl-9-oxo-3,4-dihydro-2H-xanthen-4-yl]acetate
	SMILES	CC(=O)OC1C(C)CC(O)=C2C(=O)c3c(ccc(-c4ccc5c(c4O)C(=O)C4=C(O)CC(C)C(O)C4(CO)O5)c3O)OC21CO
	InChI	InChI=1S/C32H32O13/c1-12-8-17(36)23-27(40)21-19(44-31(23,10-33)29(12)42)6-4-15(25(21)38)16-5-7-20-22(26(16)39)28(41)24-18(37)9-13(2)30(43-14(3)35)32(24,11-34)45-20/h4-7,12-13,29-30,33-34,36-39,42H,8-11H2,1-3H3/t12-,13-,29-,30-,31+,32+/m0/s1
	InChIKey	WEVHODGOYIQNRY-CNQNSJMVSA-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:	624.6	ALogp:	2.4
HBD:	7	HBA:	13
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	220.5	Aromatic Rings:	6
Heavy Atoms:	45	QED Weighted:	0.243

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.065	MDCK Permeability:	0.00000442
Pgp-inhibitor:	0.14	Pgp-substrate:	0.994
Human Intestinal Absorption (HIA):	0.84	20% Bioavailability (F20%):	0.478
30% Bioavailability (F30%):	0.092

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.005	Plasma Protein Binding (PPB):	92.05%
Volume Distribution (VD):	0.594	Fu:	4.27%

ADMET: Metabolism

CYP1A2-inhibitor:	0.022	CYP1A2-substrate:	0.079
CYP2C19-inhibitor:	0.008	CYP2C19-substrate:	0.067
CYP2C9-inhibitor:	0.014	CYP2C9-substrate:	0.235
CYP2D6-inhibitor:	0.021	CYP2D6-substrate:	0.151
CYP3A4-inhibitor:	0.427	CYP3A4-substrate:	0.249

ADMET: Excretion

Clearance (CL):

3.649

Half-life (T1/2):

0.044

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.945
Drug-inuced Liver Injury (DILI):	0.968	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.996	Maximum Recommended Daily Dose:	0.051
Skin Sensitization:	0.055	Carcinogencity:	0.025
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.146

*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
ENC001991		0.680			D01XDL		0.302
ENC004764		0.665			D07VLY		0.295
ENC005072		0.626			D0C9XJ		0.295
ENC001973		0.605			D01XWG		0.293
ENC005073		0.603			D0T5XN		0.277
ENC005074		0.585			D0FX2Q		0.262
ENC005069		0.561			D0T8EH		0.260
ENC002870		0.538			D0AZ8C		0.250
ENC002105		0.531			D07IPB		0.250
ENC005885		0.525			D0G3DL		0.249

*Note: the compound similarity was calculated by RDKIT.