Natural Product: ENC000292

NPs Basic Information

Download MOL File
Name
Maltol
Molecular Formula C6H6O3
IUPAC Name*
3-hydroxy-2-methylpyran-4-one
SMILES
CC1=C(C(=O)C=CO1)O
InChI
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
InChIKey
XPCTZQVDEJYUGT-UHFFFAOYSA-N
Synonyms
MALTOL; 118-71-8; 3-Hydroxy-2-methyl-4-pyrone; 3-Hydroxy-2-methyl-4H-pyran-4-one; Larixinic acid; Palatone; Talmon; Larixic acid; Vetol; Veltol; Corps praline; 3-hydroxy-2-methylpyran-4-one; 4H-Pyran-4-one, 3-hydroxy-2-methyl-; 2-Methyl pyromeconic acid; 2-Methylpyromeconic acid; 2-Methyl-3-hydroxy-4-pyrone; 2-Methyl-3-hydroxypyrone; Maltol (natural); 3-Hydroxy-2-methyl-gamma-pyrone; 2-Methyl-3-oxy-gamma-pyrone; FEMA No. 2656; 3-Hydroxy-2-methylpyrone; 3-Hydroxy-2-methyl-pyran-4-one; MFCD00006578; NSC 2829; 2-methyl-3-hydroxy-4-pyranone; 3-Hydroxy-2-methyl-4-pyranone; CHEBI:69438; NSC2829; 3-Hydroxy-2-methyl-1,4-pyrone; Ins no.636; NSC-2829; 3-Hydroxy-2-methyl-.gamma.-pyrone; NSC-404458; Ins-636; MLS000069412; 3A9RD92BS4; 5-Hydroxy-6-methyl-4H-pyran-4-one; Maltol (3-Hydroxy-2-methyl-4-pyrone); E636; SMR000059093; E-636; DSSTox_CID_5523; DSSTox_RID_77818; DSSTox_GSID_25523; WLN: T6O DVJ B1 CQ; CAS-118-71-8; Maltol [NF]; CCRIS 3467; EINECS 204-271-8; BRN 0112169; UNII-3A9RD92BS4; Methylmaltol; methyl maltol; Laricinic acid; AI3-18547; NATURAL MALTOL; Spectrum_001419; Opera_ID_338; SpecPlus_000443; MALTOL [FHFI]; MALTOL [INCI]; MALTOL [FCC]; MALTOL [USP-RS]; Spectrum2_001795; Spectrum3_001351; Spectrum4_001871; Spectrum5_000462; MALTOL [II]; MALTOL [MI]; MALTOL [MART.]; bmse000538; Maltol, analytical standard; SCHEMBL4815; 3-Hydroxy-2-pyran-4-one; BSPBio_003161; KBioGR_002365; KBioSS_001899; SPECTRUM310025; 5-18-01-00114 (Beilstein Handbook Reference); MLS001424145; MLS002415738; 3-Hydroxy-2-methyl-g-pyrone; CHEMBL31422; DivK1c_006539; 3-hydroxy-2-methylpyr-4-one; SPBio_001749; QSPL 180; DTXSID0025523; 2-Methyl-3-oxy-.gamma.-pyrone; 3-hydroxy-2-methyl-4-oxopyrane; 3-hydroxyl-2-methyl-4-pyranone; FEMA 2656; HSDB 8320; KBio1_001483; KBio2_001899; KBio2_004467; KBio2_007035; KBio3_002381; XPCTZQVDEJYUGT-UHFFFAOYSA-; 3-hydroxy-2-methyl-gamma -pyrone; HMS2052K09; HMS3394K09; KUC106764N; ZINC164488; STR01642; Tox21_202215; Tox21_300118; BBL011669; BDBM50227434; CCG-38443; Maltol, natural, >=98.5%, FG; NSC404458; s4940; STK801686; 2-methyl-3-hydroxy-4H-pyran-4-one; Maltol, >=99.0%, FCC, FG; 3-Hydroxy-2-methyl-4-pyrone, 99%; AKOS005607790; 3-Hydroxy-2-Methyl-4-pyrone, natural; CS-W013504; HY-W012788; NC00350; PS-4578; SDCCGMLS-0066563.P001; 4-(a-d-Glucopyranosido)-a-glucopyranose; NCGC00091223-01; NCGC00091223-02; NCGC00091223-03; NCGC00091223-04; NCGC00091223-05; NCGC00178231-01; NCGC00254046-01; NCGC00259764-01; BP-11468; KSC-11-228-8; NCI60_002320; SY011358; DB-002512; AM20080119; FT-0615804; M0673; EN300-93557; A804081; Q420648; SR-01000712383; SR-01000712383-3; W-108539; BRD-K40619305-001-12-1; Z1255382969; Maltol, United States Pharmacopeia (USP) Reference Standard
CAS 118-71-8
PubChem CID 8369
ChEMBL ID CHEMBL31422
*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

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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

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NPs Physi-Chem Properties

Molecular Weight: 126.11 ALogp: 0.4
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.565

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.594 MDCK Permeability: 0.00002430
Pgp-inhibitor: 0 Pgp-substrate: 0.033
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.261 Plasma Protein Binding (PPB): 83.32%
Volume Distribution (VD): 0.701 Fu: 37.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.344 CYP1A2-substrate: 0.733
CYP2C19-inhibitor: 0.092 CYP2C19-substrate: 0.461
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.704
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.531
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.245

ADMET: Excretion

Clearance (CL): 10.211 Half-life (T1/2): 0.848

ADMET: Toxicity

hERG Blockers: 0.054 Human Hepatotoxicity (H-HT): 0.116
Drug-inuced Liver Injury (DILI): 0.236 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.33 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.548 Carcinogencity: 0.788
Eye Corrosion: 0.545 Eye Irritation: 0.943
Respiratory Toxicity: 0.453
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.