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	Xanthoquinodin A3
	Molecular Formula	C31H24O11
	IUPAC Name*	methyl (1R,7R,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate
	SMILES	CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4C=C[C@]3(C2=O)CC5=CC6=C(C(=O)C[C@@](O6)([C@@H]7CCC(=O)O7)C(=O)OC)C(=C45)O)O
	InChI	InChI=1S/C31H24O11/c1-12-7-15-22(16(32)8-12)27(37)24-25(35)14-5-6-30(24,28(15)38)10-13-9-18-23(26(36)21(13)14)17(33)11-31(42-18,29(39)40-2)19-3-4-20(34)41-19/h5-9,14,19,32,36-37H,3-4,10-11H2,1-2H3/t14-,19-,30-,31+/m0/s1
	InChIKey	JUSHCXMJWBJGNO-CLEZSSNSSA-N
	Synonyms	Xanthoquinodin A3; Xanthoquinodin A3_130145; CHEMBL2333573
	CAS	NA
	PubChem CID	71720663
	ChEMBL ID	CHEMBL2333573

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Chromones	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:	572.5	ALogp:	3.1
HBD:	3	HBA:	11
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	174.0	Aromatic Rings:	8
Heavy Atoms:	42	QED Weighted:	0.353

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.234	MDCK Permeability:	0.00001930
Pgp-inhibitor:	0.148	Pgp-substrate:	0.011
Human Intestinal Absorption (HIA):	0.192	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	0.916

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.024	Plasma Protein Binding (PPB):	80.94%
Volume Distribution (VD):	0.582	Fu:	8.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.641	CYP1A2-substrate:	0.446
CYP2C19-inhibitor:	0.148	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.497	CYP2C9-substrate:	0.311
CYP2D6-inhibitor:	0.426	CYP2D6-substrate:	0.114
CYP3A4-inhibitor:	0.787	CYP3A4-substrate:	0.213

ADMET: Excretion

Clearance (CL):

2.16

Half-life (T1/2):

0.062

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.168
Drug-inuced Liver Injury (DILI):	0.938	AMES Toxicity:	0.198
Rat Oral Acute Toxicity:	0.758	Maximum Recommended Daily Dose:	0.894
Skin Sensitization:	0.31	Carcinogencity:	0.792
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.12

*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
ENC002421		0.711			D07MGA		0.255
ENC006102		0.638			D01XDL		0.251
ENC006113		0.473			D01XWG		0.251
ENC006114		0.416			D07VLY		0.247
ENC003348		0.401			D0C9XJ		0.247
ENC005885		0.377			D0T8EH		0.242
ENC005733		0.367			D01UBX		0.239
ENC002486		0.358			D0H1AR		0.235
ENC005734		0.350			D0FX2Q		0.233
ENC002742		0.346			D03RTK		0.230

*Note: the compound similarity was calculated by RDKIT.