Natural Product: ENC002571

NPs Basic Information

Download MOL File
Name
Methyl (2s)-4-Hydroxy-3-(4-Hydroxyphenyl)-2-[(4-Hydroxyphenyl)methyl]-5-Oxo-2,5-Dihydrofuran-2-Carboxylate
Molecular Formula C19H16O7
IUPAC Name*
methyl (2S)-4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate
SMILES
COC(=O)[C@@]1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C19H16O7/c1-25-18(24)19(10-11-2-6-13(20)7-3-11)15(16(22)17(23)26-19)12-4-8-14(21)9-5-12/h2-9,20-22H,10H2,1H3/t19-/m0/s1
InChIKey
AEKPZNDJHWFONI-IBGZPJMESA-N
Synonyms
(4S)-Butyrolactone I; Butyrolactone II; Methyl (2s)-4-Hydroxy-3-(4-Hydroxyphenyl)-2-[(4-Hydroxyphenyl)methyl]-5-Oxo-2,5-Dihydrofuran-2-Carboxylate; CHEBI:191395; ZINC1484020; LBU; methyl (S)-4-hydroxy-2-(4-hydroxybenzyl)-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate
CAS NA
PubChem CID 36687796
ChEMBL ID NA
*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: 356.3 ALogp: 2.4
HBD: 3 HBA: 7
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.722

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.936 MDCK Permeability: 0.00001860
Pgp-inhibitor: 0.007 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.165
30% Bioavailability (F30%): 0.717

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.066 Plasma Protein Binding (PPB): 91.41%
Volume Distribution (VD): 0.365 Fu: 10.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.291 CYP1A2-substrate: 0.758
CYP2C19-inhibitor: 0.944 CYP2C19-substrate: 0.088
CYP2C9-inhibitor: 0.864 CYP2C9-substrate: 0.896
CYP2D6-inhibitor: 0.596 CYP2D6-substrate: 0.698
CYP3A4-inhibitor: 0.909 CYP3A4-substrate: 0.345

ADMET: Excretion

Clearance (CL): 16.049 Half-life (T1/2): 0.487

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.211
Drug-inuced Liver Injury (DILI): 0.863 AMES Toxicity: 0.093
Rat Oral Acute Toxicity: 0.315 Maximum Recommended Daily Dose: 0.009
Skin Sensitization: 0.081 Carcinogencity: 0.328
Eye Corrosion: 0.003 Eye Irritation: 0.079
Respiratory Toxicity: 0.028
*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
ENC003597 0.786 D00LFB 0.409
ENC003721 0.733 D0Y2NE 0.376
ENC000875 0.670 D09ZQN 0.362
ENC002729 0.670 D0J7RK 0.327
ENC002376 0.656 D06TJJ 0.321
ENC002552 0.656 D0JY8T 0.318
ENC002711 0.643 D04XEG 0.317
ENC002705 0.643 D01XBA 0.315
ENC002900 0.633 D0Y7EM 0.311
ENC002561 0.629 D03UOT 0.306
*Note: the compound similarity was calculated by RDKIT.