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	Xanthurenic acid
	Molecular Formula	C10H7NO4
	IUPAC Name*	8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid
	SMILES	C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
	InChI	InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
	InChIKey	FBZONXHGGPHHIY-UHFFFAOYSA-N
	Synonyms	xanthurenic acid; 59-00-7; 4,8-Dihydroxyquinoline-2-carboxylic acid; Xanthuric acid; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid; Xanthurenate; 4,8-Dihydroxyquinaldinic acid; 8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid; 2-Quinolinecarboxylic acid, 4,8-dihydroxy-; NSC 401570; 4,8-Dihydroxy-2-quinolinecarboxylic acid; NSC401570; 58LAB1BG8J; QUINALDIC ACID, 4,8-DIHYDROXY-; CHEMBL312535; CHEBI:10072; NSC-401570; CCRIS 4429; 4,8-Dihydroxyquinoline-2-carboxylate; EINECS 200-410-1; UNII-58LAB1BG8J; BRN 0185954; Oxoxanthurenate; Xanthurate; 8-Hydroxykynurenate; 4-oxoxanthurenic acid; Spectrum_000253; 4,8-Dihydroxyquinaldate; Xanthurenic acid, 96%; Spectrum2_000158; Spectrum3_000143; Spectrum4_000117; Spectrum5_001562; 4,8-dihydroxy-Quinaldate; 4,8-Dihydroxyquinaldinate; Quinaldic acid,8-dihydroxy-; Oprea1_107134; BSPBio_001846; KBioGR_000474; KBioSS_000733; 4,8-dihydroxy-Quinaldic acid; BIDD:GT0640; DivK1c_000262; SCHEMBL379760; SPECTRUM1500754; XANTHURENIC ACID [MI]; SPBio_000296; 8-hydroxy-4-oxo-1,4-dihydroquinoline-2-carboxylic acid; HMS500N04; KBio1_000262; KBio2_000733; KBio2_003301; KBio2_005869; KBio3_001046; DTXSID90207728; NINDS_000262; HMS1921G08; HMS3885N22; WLN: T66 BNJ CVQ EQ JQ; ZINC8738372; 4,8-dihydroxyquinoline-2-carboxylic; BDBM50113313; CCG-38363; MFCD00006754; s4774; 4,8-Dihydroxy-2-quinolinecarboxylate; AKOS003237896; AKOS015894330; 4,8-dihydroxyquinolinium-2-carboxylate; CS-W015382; HY-W014666; SB72014; SDCCGMLS-0066616.P001; 2-Quinolinecarboxylic acid,8-dihydroxy-; IDI1_000262; NCGC00094846-01; NCGC00094846-02; NCGC00094846-03; NCGC00094846-04; NCGC00094846-05; AS-56782; BP-10912; DB-053303; AM20061355; FT-0631263; X0054; Quinoline-2-carboxylic acid, 4,8-dihydroxy-; C02470; X-1500; 4,8-Dihydroxy-quinoline-2-carboxylic acid anion; 059D007; A832107; SR-05000002445; CU-01000012491-3; Q5961262; SR-05000002445-1; BRD-K07327532-001-03-6; 4,8-Dihydroxy-quinoline-2-carboxylic acid(Xanthurenate); B5FF212D-76CB-4875-8A36-C67D8E69489C; Xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid; 4KL
	CAS	59-00-7
	PubChem CID	5699
	ChEMBL ID	CHEMBL312535

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Quinolines and derivative Subclass: Quinoline carboxylic acid Direct Parent: Quinoline carboxylic acid	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:	205.17	ALogp:	0.9
HBD:	3	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	86.6	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.655

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.239	MDCK Permeability:	0.00000463
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.08	20% Bioavailability (F20%):	0.031
30% Bioavailability (F30%):	0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.208	Plasma Protein Binding (PPB):	47.95%
Volume Distribution (VD):	0.483	Fu:	43.78%

ADMET: Metabolism

CYP1A2-inhibitor:	0.226	CYP1A2-substrate:	0.117
CYP2C19-inhibitor:	0.077	CYP2C19-substrate:	0.048
CYP2C9-inhibitor:	0.134	CYP2C9-substrate:	0.17
CYP2D6-inhibitor:	0.045	CYP2D6-substrate:	0.11
CYP3A4-inhibitor:	0.05	CYP3A4-substrate:	0.042

ADMET: Excretion

Clearance (CL):

2.212

Half-life (T1/2):

0.896

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.26
Drug-inuced Liver Injury (DILI):	0.97	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.146	Maximum Recommended Daily Dose:	0.007
Skin Sensitization:	0.437	Carcinogencity:	0.028
Eye Corrosion:	0.007	Eye Irritation:	0.924
Respiratory Toxicity:	0.978

*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
ENC000997		0.426			D07HBX		0.388
ENC004685		0.417			D0C4YC		0.346
ENC000390		0.400			D01WJL		0.346
ENC001447		0.375			D0F5ZM		0.317
ENC003945		0.367			D0Z1WA		0.307
ENC004829		0.367			D0Y0JH		0.306
ENC006051		0.366			D08LFZ		0.304
ENC003390		0.361			D0V9EN		0.288
ENC005347		0.352			D0N1WU		0.282
ENC002362		0.347			D07JGT		0.279

*Note: the compound similarity was calculated by RDKIT.