Natural Product: ENC000184

NPs Basic Information

Download MOL File
Name
gamma-Butyrolactone
Molecular Formula C4H6O2
IUPAC Name*
oxolan-2-one
SMILES
C1CC(=O)OC1
InChI
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2
InChIKey
YEJRWHAVMIAJKC-UHFFFAOYSA-N
Synonyms
gamma-Butyrolactone; 96-48-0; BUTYROLACTONE; 4-Butyrolactone; dihydrofuran-2(3H)-one; 4-Butanolide; 1,4-Butanolide; 2-Oxolanone; 4-Hydroxybutyric acid lactone; 4-Deoxytetronic acid; Butyrylactone; oxolan-2-one; 2(3H)-Furanone, dihydro-; Dihydro-2(3H)-furanone; 1,2-Butanolide; Butyryl lactone; Butyric acid lactone; Tetrahydro-2-furanone; BLON; gamma-BL; 4-Hydroxybutanoic acid lactone; Dihydro-2-furanone; g-Butyrolactone; 1,4-Lactone; Agrisynth BLO; gamma-Hydroxybutyric acid lactone; gamma-Hydroxybutyrolactone; 2-Oxotetrahydrofuran; .gamma.-Butyrolactone; NCI-C55878; gamma-6480; gama-Butyrolactone; gamma Butyrolactone; GBL; FEMA No. 3291; 1-Oxacyclopentan-2-one; NSC 4592; gamma-Butanolactone; gamma-Hydroxybutyric Acid cyclic ester; 1,4-Butyrolactone; .gamma.-BL; Butyric acid, 4-hydroxy-, gamma-lactone; .gamma.-6480; BLO; .gamma.-Hydroxybutyrolactone; OL659KIY4X; CHEBI:42639; .gamma.-Hydroxybutyric acid lactone; NSC-4592; 4-Hydroxybutyric acid, .gamma.-lactone; .gamma.-Hydroxybutyric acid cyclic ester; 4-Hydroxybutanoic acid, .gamma.-lactone; DSSTox_CID_224; Gammabutyrolactone (GBL); DSSTox_RID_75445; DSSTox_GSID_20224; No Go; Caswell No. 132B; gamma-Butalactone; gamma-butyrolacton; Paint Clean G; CAS-96-48-0; 31213-03-3; gamma-Butyryllactone; gamma-Butyrolactone (natural); CCRIS 2924; tetrahydrofuran-2-one; HSDB 4290; EINECS 202-509-5; UNII-OL659KIY4X; EPA Pesticide Chemical Code 122303; 4 Hydroxybutyric Acid Lactone; Butanoic acid, 4-hydroxy-, gamma-lactone; g-Butalactone; 4-butanolactone; AI3-28121; g-Butyryllactone; gammabutyrolactone; tetrahydrofuranone; 4-Deoxytetronate; C-1070; Dihyro-2-furanone; dihydrofuran-2-one; gamma-butyro-lactone; NIH 10540; dihydro-furan-2-one; .alpha.-Butyrolactone; .gamma.-Butanolactone; 2(3H)-dihydrofuranone; 1-Oxacyclopentane-2-one; WLN: T5OVTJ; BUTYROLACTONE [MI]; EC 202-509-5; BUTYROLACTONE [INCI]; BUTYROLACTONE [VANDF]; Dynasolve 699 (Salt/Mix); g-Hydroxybutyric acid lactone; CHEMBL95681; Dihydro-(3 H)-furan-2-one; Butyric acid, .gamma.-lactone; BUTYROLACTONE [WHO-DD]; GTPL5462; Butanoic acid, .gamma.-lactone; 4,5-Dihydro-2(3H)-furanone; DTXSID6020224; GAMMA-BUTYROLACTONE [FCC]; NSC4592; 2,3,4,5-Tetrahydro-2-furanone; 4-hydroxy-Butanoic acid g-lactone; GAMMA-BUTYROLACTONE [HSDB]; GAMMA-BUTYROLACTONE [IARC]; Gamma-Lactone 4-hydroxybutyric acid; ZINC4658567; .gamma.-Hydrooxybutyric acid lactone; gamma-Butyrolactone, >=99% (GC); Tox21_200490; Tox21_300188; Gamma-Lactone 4-hydroxy-butyric acid; Gamma-Lactone 4-hydroxybutanoic acid; LBG 11785; LMFA07040004; MFCD00005386; STL281877; .GAMMA.-BUTYROLACTONE [FHFI]; AKOS000119924; Gamma-Lactone 4-hydroxy-butanoic acid; DB04699; gamma-Butyrolactone, analytical standard; NCGC00247920-01; NCGC00247920-02; NCGC00253913-01; NCGC00258044-01; Butyric acid, 4-hydroxy-, .gamma.-lactone; A4867; B0767; Butanoic acid, 4-hydroxy-, .gamma.-lactone; FT-0664177; FT-0664178; gamma-Butyrolactone, ReagentPlus(R), >=99%; C01770; gamma-Butyrolactone, puriss., >=99.0% (GC); Q79739; gamma-Butyrolactone, SAJ first grade, >=99.5%; 4-Hydroxybutanoic acid lactone, >=98%, FCC, FG; J-513020; J-520327; Q-200482; gamma-Butyrolactone (GBL) 1.0 mg/ml in Acetonitrile; BUTANOIC ACID,4-HYDROXY,LACTONE GAMMA-BUTYROLACTONE; BL
CAS 96-48-0
PubChem CID 7302
ChEMBL ID CHEMBL95681
*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: 86.09 ALogp: -0.6
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 6 QED Weighted: 0.406

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.408 MDCK Permeability: 0.00006490
Pgp-inhibitor: 0.006 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.612

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.973 Plasma Protein Binding (PPB): 14.72%
Volume Distribution (VD): 0.815 Fu: 84.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.804 CYP1A2-substrate: 0.322
CYP2C19-inhibitor: 0.212 CYP2C19-substrate: 0.425
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.341
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.32
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.242

ADMET: Excretion

Clearance (CL): 11.268 Half-life (T1/2): 0.87

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.039
Drug-inuced Liver Injury (DILI): 0.088 AMES Toxicity: 0.048
Rat Oral Acute Toxicity: 0.031 Maximum Recommended Daily Dose: 0.062
Skin Sensitization: 0.715 Carcinogencity: 0.327
Eye Corrosion: 0.972 Eye Irritation: 0.986
Respiratory Toxicity: 0.068
*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
ENC000456 0.393 D0Z8AA 0.611
ENC004863 0.367 D0Q4YK 0.222
ENC001789 0.367 D00EEL 0.211
ENC001017 0.314 D0E1XL 0.195
ENC005108 0.300 D03KEK 0.167
ENC001280 0.300 D02WFK 0.161
ENC000525 0.297 D0Z8SF 0.158
ENC000238 0.286 D02IIW 0.150
ENC000450 0.276 D0Q5MQ 0.150
ENC002321 0.273 D0H1QY 0.150
*Note: the compound similarity was calculated by RDKIT.