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	Kojic acid
	Molecular Formula	C6H6O4
	IUPAC Name*	5-hydroxy-2-(hydroxymethyl)pyran-4-one
	SMILES	C1=C(OC=C(C1=O)O)CO
	InChI	InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
	InChIKey	BEJNERDRQOWKJM-UHFFFAOYSA-N
	Synonyms	kojic acid; 501-30-4; 5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one; 5-Hydroxy-2-(hydroxymethyl)-4-pyrone; 5-hydroxy-2-(hydroxymethyl)pyran-4-one; 5-Hydroxy-2-hydroxymethyl-4-pyrone; 4H-PYRAN-4-ONE, 5-HYDROXY-2-(HYDROXYMETHYL)-; acido kojico; 2-Hydroxymethyl-5-hydroxy-gamma-pyrone; 2-(Hydroxymethyl)-5-hydroxy-4H-pyran-4-one; MFCD00006580; 5-Hydroxy-2-hydroxymethyl-4H-4-pyranone; 5-Hydroxy-2-hydroxymethyl-pyran-4-one; 5-Hydroxy-2-hydroxymethyl-4H-pyran-4-one; Pyran-4-one, 5-hydroxy-2-(hydroxymethyl); CHEMBL287556; 123712-78-7; CHEBI:43572; NSC1942; 6K23F1TT52; NSC-1942; NCGC00017325-03; NCGC00017325-06; DSSTox_CID_20236; DSSTox_RID_79455; DSSTox_GSID_40236; CAS-501-30-4; CCRIS 4131; NSC 1942; EINECS 207-922-4; BRN 0120895; Kojisaeure; UNII-6K23F1TT52; AI3-02549; HSDB 7664; Spectrum_000191; KOJIC ACID [MI]; Spectrum2_001828; Spectrum3_001704; Spectrum4_000571; Spectrum5_001085; Natural Kojic Acid Powder; KOJIC ACID [HSDB]; KOJIC ACID [IARC]; KOJIC ACID [INCI]; Kojic Acid Dipalmitate 5kg; KOJIC ACID [MART.]; Oprea1_038773; SCHEMBL36895; BSPBio_003288; KBioGR_001002; KBioSS_000671; KOJIC ACID [WHO-DD]; 5-18-02-00516 (Beilstein Handbook Reference); BIDD:ER0501; DivK1c_000923; SPBio_001875; Kojic acid, analytical standard; MEGxm0_000388; WLN: T6O DVJ B1Q EQ; DTXSID2040236; ACon1_000622; BEJNERDRQOWKJM-UHFFFAOYSA-; HMS502O05; KBio1_000923; KBio2_000671; KBio2_003239; KBio2_005807; KBio3_002508; NINDS_000923; HMS3604L04; KUC106760N; TNP00261; 2-Hydroxymethyl-5-hydroxy-?-pyrone; 2-Hydroxymethyl-5-Hydroxy-G-Pyrone; Tox21_110814; Tox21_113449; BBL010645; BDBM50031467; CCG-38458; s5174; STK801688; ZINC13831818; AKOS000120649; Tox21_110814_1; 5-Hydroxy-2-hydroxymethyl-I(3)-pyron; DB01759; HY-W050154; IDI1_000923; SMP1_000171; NCGC00017325-01; NCGC00017325-02; NCGC00017325-04; NCGC00017325-05; NCGC00017325-10; NCGC00142361-01; NCGC00168903-01; NCGC00168903-02; NCGC00181145-01; AC-11658; AS-11648; Kojic acid, purum, >=98.0% (HPLC); KSC-11-228-2; SY018009; 2-HYDROXYMETHYL-5-HYDROXY-4-PYRONE; 2-Hydroxymethyl-5-hydroxy-4H-pyran-4-one; CS-0032701; FT-0627581; K0010; K0012; EN300-20919; 01K304; C91105; K-7000; 2-HYDROXYMETHYL-5-HYDROXY-.GAMMA.-PYRONE; Q416285; SR-01000945134; SR-01000945134-1; C65A72E0-0E46-4AF4-AA68-178ECA2E5FCC; F0001-1307; Z104484860
	CAS	501-30-4
	PubChem CID	3840
	ChEMBL ID	CHEMBL287556

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyrans Subclass: Pyranones and derivatives Direct Parent: Pyranones and derivatives	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:	142.11	ALogp:	-0.9
HBD:	2	HBA:	4
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.589

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.591	MDCK Permeability:	0.00006400
Pgp-inhibitor:	0	Pgp-substrate:	0.348
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.176
30% Bioavailability (F30%):	0.93

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.082	Plasma Protein Binding (PPB):	53.66%
Volume Distribution (VD):	0.665	Fu:	69.76%

ADMET: Metabolism

CYP1A2-inhibitor:	0.236	CYP1A2-substrate:	0.137
CYP2C19-inhibitor:	0.036	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.476
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.505
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.128

ADMET: Excretion

Clearance (CL):

9.066

Half-life (T1/2):

0.888

ADMET: Toxicity

hERG Blockers:	0.058	Human Hepatotoxicity (H-HT):	0.11
Drug-inuced Liver Injury (DILI):	0.387	AMES Toxicity:	0.028
Rat Oral Acute Toxicity:	0.2	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.535	Carcinogencity:	0.722
Eye Corrosion:	0.019	Eye Irritation:	0.884
Respiratory Toxicity:	0.165

*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
ENC006095		0.583			D01WJL		0.244
ENC002506		0.543			D0C4YC		0.244
ENC002334		0.500			D0T7OW		0.239
ENC005612		0.457			D07AHW		0.234
ENC006096		0.442			D0N0OU		0.233
ENC004401		0.392			D08HVR		0.231
ENC002730		0.388			D07MOX		0.229
ENC001951		0.360			D0BA6T		0.222
ENC004766		0.348			D02ZJI		0.220
ENC005611		0.340			D0K5CB		0.220

*Note: the compound similarity was calculated by RDKIT.