Natural Product: ENC002376

NPs Basic Information

Download MOL File
Name
Butyrolactone III
Molecular Formula C24H24O8
IUPAC Name*
methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILES
CC1(C(O1)CC2=C(C=CC(=C2)CC3(C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)C(=O)OC)O)C
InChI
InChI=1S/C24H24O8/c1-23(2)18(31-23)11-15-10-13(4-9-17(15)26)12-24(22(29)30-3)19(20(27)21(28)32-24)14-5-7-16(25)8-6-14/h4-10,18,25-27H,11-12H2,1-3H3
InChIKey
FWHAYHIGJSFGKO-UHFFFAOYSA-N
Synonyms
Butyrolactone III; MLS000877035; MEGxm0_000070; CHEMBL1461124; ACon0_000894; ACon1_002214; HMS2270H16; 87414-45-7; NCGC00179715-01; SMR000440635; NCGC00179715-03!methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CAS 87414-45-7
PubChem CID 16681743
ChEMBL ID CHEMBL1461124
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid esters

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: 440.4 ALogp: 3.0
HBD: 3 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 126.0 Aromatic Rings: 4
Heavy Atoms: 32 QED Weighted: 0.46

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.108 MDCK Permeability: 0.00002250
Pgp-inhibitor: 0.041 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.258
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.041 Plasma Protein Binding (PPB): 96.34%
Volume Distribution (VD): 0.335 Fu: 3.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.04 CYP1A2-substrate: 0.659
CYP2C19-inhibitor: 0.854 CYP2C19-substrate: 0.481
CYP2C9-inhibitor: 0.874 CYP2C9-substrate: 0.849
CYP2D6-inhibitor: 0.471 CYP2D6-substrate: 0.802
CYP3A4-inhibitor: 0.901 CYP3A4-substrate: 0.549

ADMET: Excretion

Clearance (CL): 14.09 Half-life (T1/2): 0.475

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.194
Drug-inuced Liver Injury (DILI): 0.697 AMES Toxicity: 0.224
Rat Oral Acute Toxicity: 0.713 Maximum Recommended Daily Dose: 0.613
Skin Sensitization: 0.128 Carcinogencity: 0.292
Eye Corrosion: 0.003 Eye Irritation: 0.115
Respiratory Toxicity: 0.056
*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
ENC002729 0.755 D0J7RK 0.319
ENC000875 0.755 D06KYN 0.299
ENC002552 0.740 D06TJJ 0.293
ENC002711 0.725 D0Q9ON 0.288
ENC002705 0.725 D0Q0PR 0.288
ENC002900 0.716 D04XEG 0.276
ENC003721 0.708 D04AIT 0.272
ENC002561 0.680 D00LFB 0.270
ENC002571 0.656 D0U3YB 0.267
ENC003113 0.636 D0Q1IT 0.266
*Note: the compound similarity was calculated by RDKIT.