Natural Product: ENC000051

NPs Basic Information

Download MOL File
Name
DL-Pantolactone
Molecular Formula C6H10O3
IUPAC Name*
3-hydroxy-4,4-dimethyloxolan-2-one
SMILES
CC1(COC(=O)C1O)C
InChI
InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3
InChIKey
SERHXTVXHNVDKA-UHFFFAOYSA-N
Synonyms
DL-Pantolactone; 79-50-5; 3-hydroxy-4,4-dimethyldihydrofuran-2(3H)-one; pantoyl lactone; 3-hydroxy-4,4-dimethyloxolan-2-one; DL-Pantoyl Lactone; 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-; (+/-)-pantolactone; 52126-90-6; Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone; IID733HD2M; Pantolyl lactone; (+/-)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-furanone; (D)-Pantolactone; (rs)-pantolactone; D-(-)-Pantolyl lactone; D-(-)-Pantoic acid lactone; UNII-IID733HD2M; 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (R)-; MFCD00005392; MFCD00216625; alpha-hydroxy-beta; D(-)Pantolactone; NSC 5926; EINECS 201-210-7; MFCD00064333; NSC 135788; AI3-23741; A-HYDROXY-,-DIMETHYL-G-BUTYROLACTONE; alpha-Hydroxy-beta,beta-dimethyl-gamma-butyrolactone; D(-)-2-Hydroxy-3,3-dimethyl-.gamma.-butyrolactone; DL-2-Hydroxy-3,3-dimethyl-gamma-butyrolactone; EC 201-210-7; Pantolactone DL-Form [MI]; 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, D-(-)-; 3-Hydroxy-4,4-dimethyldihydro-2(3H)-furanone-, D-(-)- #; SCHEMBL152955; D-(-)-.alpha.Hydroxy-.beta.,.beta.-dimethyl-.gamma.-butyrolactone; PANTOLACTONE, (+-)-; (+-)-dihydro-3-hydroxy-4,4-dimethylfuran-2(3H)-one; CHEMBL4066633; (+/-)-PANTOYL LACTONE; DTXSID40861637; NSC5926; NSC8113; NSC8114; PANTOLACTONE, (+/-)-; AMY22249; NSC-5926; NSC-8113; NSC-8114; BBL005601; NSC135788; STK801814; AKOS003624024; Pro-vitamin B5, D-(-)-Pantolactone; HY-W053519; NSC-135788; SB37868; AS-12830; SY040562; SY110580; 2-hydroxy-3,3-dimethyl-gamma-butyrolactone; DB-053494; DB-056366; A8842; CS-0046126; FT-0624340; FT-0625501; FT-0635675; H-imidazo[1,2-a]pyridine-2-carboxylic acid; P0010; EN300-128349; 4,4-Dimethyl-3-hydroxy-dihydro-2(3H)-furanone; A832535; A839699; SR-01000944792; beta,beta-Dimethyl-alpha-hydroxy-gamma-butyrolactone; SR-01000944792-1; W-104261; (1)-Dihydro-3-hydroxy-4,4-dimethylfuran-2(3H)-one; 3-HYDROXYDIHYDRO-4,4-DIMETHYL-2(3H)-FURANONE; Q22829045; 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, ( )-; (+/-)-2-HYDROXY-3,3-DIMETHYL-.GAMMA.-BUTYROLACTONE; 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (+/-)-; DL-alpha-Hydroxy-beta,beta-dimethyl-gamma-butyrolactone, 97%; 2(3H)-Furanone, dihydro-3-hydroxy-4,4-dimethyl-, (.+/-.)-; 3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one (DL-Pantolactone); DL- alpha -Hydroxy- beta , beta -dimethyl- gamma -butyrolactone; BUTYRIC ACID, .ALPHA.,.GAMMA.-DIHYDROXY-.BETA.,.BETA.-DIMETHYL-, .GAMMA.-LACTONE; DL-alpha-Hydroxy-beta,beta-dimethyl-gamma-butyrolactone, purum, >=98.0% (T)
CAS 79-50-5
PubChem CID 989
ChEMBL ID CHEMBL4066633
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Lactones
        • Subclass: Gamma butyrolactones
          • Direct Parent: Gamma butyrolactones

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: 130.14 ALogp: 0.5
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: 0.481

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.507 MDCK Permeability: 0.00009070
Pgp-inhibitor: 0 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.879 Plasma Protein Binding (PPB): 24.19%
Volume Distribution (VD): 0.762 Fu: 84.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.06 CYP1A2-substrate: 0.135
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.818
CYP2C9-inhibitor: 0.014 CYP2C9-substrate: 0.476
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.608
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.185

ADMET: Excretion

Clearance (CL): 6 Half-life (T1/2): 0.694

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.097 AMES Toxicity: 0.122
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.057
Skin Sensitization: 0.293 Carcinogencity: 0.03
Eye Corrosion: 0.605 Eye Irritation: 0.956
Respiratory Toxicity: 0.356
*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
ENC003753 0.300 D0H1QY 0.238
ENC004742 0.289 D0U4VT 0.231
ENC004165 0.289 D0Z8AA 0.207
ENC004166 0.289 D0U3GL 0.200
ENC005579 0.286 D0G6AB 0.197
ENC001525 0.279 D0Q4XQ 0.195
ENC005472 0.279 D0H0BG 0.192
ENC001789 0.270 D09JBP 0.186
ENC004863 0.270 D04VIS 0.182
ENC005897 0.268 D08BYK 0.182
*Note: the compound similarity was calculated by RDKIT.