Natural Product: ENC002711

NPs Basic Information

Download MOL File
Name
(2R)-2-[3-(2,3-Dihydroxy-3-methylbutyl)-4-hydroxybenzyl]-3-(4-hydroxyphenyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-2beta-carboxylic acid methyl ester
Molecular Formula C24H26O9
IUPAC Name*
methyl (2R)-2-[[3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILES
CC(C)(C(CC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)O)O
InChI
InChI=1S/C24H26O9/c1-23(2,31)18(27)11-15-10-13(4-9-17(15)26)12-24(22(30)32-3)19(20(28)21(29)33-24)14-5-7-16(25)8-6-14/h4-10,18,25-28,31H,11-12H2,1-3H3/t18?,24-/m1/s1
InChIKey
JICCDSOXRQWNCM-VCUSLETLSA-N
Synonyms
Butyrolactone VI; (2R)-2-[3-(2,3-Dihydroxy-3-methylbutyl)-4-hydroxybenzyl]-3-(4-hydroxyphenyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-2beta-carboxylic acid methyl ester
CAS NA
PubChem CID 49800901
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: 458.5 ALogp: 2.0
HBD: 5 HBA: 9
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 154.0 Aromatic Rings: 3
Heavy Atoms: 33 QED Weighted: 0.393

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.378 MDCK Permeability: 0.00001380
Pgp-inhibitor: 0.009 Pgp-substrate: 0.141
Human Intestinal Absorption (HIA): 0.302 20% Bioavailability (F20%): 0.85
30% Bioavailability (F30%): 0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.053 Plasma Protein Binding (PPB): 91.52%
Volume Distribution (VD): 0.239 Fu: 12.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.028 CYP1A2-substrate: 0.255
CYP2C19-inhibitor: 0.409 CYP2C19-substrate: 0.185
CYP2C9-inhibitor: 0.716 CYP2C9-substrate: 0.921
CYP2D6-inhibitor: 0.116 CYP2D6-substrate: 0.364
CYP3A4-inhibitor: 0.681 CYP3A4-substrate: 0.399

ADMET: Excretion

Clearance (CL): 10.011 Half-life (T1/2): 0.686

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.206
Drug-inuced Liver Injury (DILI): 0.598 AMES Toxicity: 0.074
Rat Oral Acute Toxicity: 0.568 Maximum Recommended Daily Dose: 0.144
Skin Sensitization: 0.046 Carcinogencity: 0.05
Eye Corrosion: 0.003 Eye Irritation: 0.016
Respiratory Toxicity: 0.013
*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
ENC002705 1.000 D06KYN 0.328
ENC003497 0.847 D0J7RK 0.325
ENC003493 0.847 D04XEG 0.316
ENC002552 0.814 D0Q9ON 0.305
ENC002729 0.740 D04UTT 0.305
ENC002376 0.725 D0U3YB 0.296
ENC003721 0.694 D04KJO 0.293
ENC002571 0.643 D0Q1IT 0.293
ENC003113 0.624 D0D1DI 0.293
ENC002900 0.609 D00LFB 0.287
*Note: the compound similarity was calculated by RDKIT.