Natural Product: ENC002388

NPs Basic Information

Download MOL File
Name
Pinoresinol
Molecular Formula C20H22O6
IUPAC Name*
4-[(3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O
InChI
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20?/m0/s1
InChIKey
HGXBRUKMWQGOIE-USWSZDBUSA-N
Synonyms
Pinoresinol; SCHEMBL15394782; AKOS032948366; 4-[(3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CAS NA
PubChem CID 17750970
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lignans, neolignans and r
      • Class: Furanoid lignans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Furanoid lignans

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: 358.4 ALogp: 2.3
HBD: 2 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 77.4 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.861

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.778 MDCK Permeability: 0.00001680
Pgp-inhibitor: 0.008 Pgp-substrate: 0.687
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.093

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.104 Plasma Protein Binding (PPB): 94.10%
Volume Distribution (VD): 0.561 Fu: 8.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.052 CYP1A2-substrate: 0.803
CYP2C19-inhibitor: 0.075 CYP2C19-substrate: 0.684
CYP2C9-inhibitor: 0.363 CYP2C9-substrate: 0.687
CYP2D6-inhibitor: 0.333 CYP2D6-substrate: 0.887
CYP3A4-inhibitor: 0.307 CYP3A4-substrate: 0.617

ADMET: Excretion

Clearance (CL): 9.388 Half-life (T1/2): 0.594

ADMET: Toxicity

hERG Blockers: 0.236 Human Hepatotoxicity (H-HT): 0.203
Drug-inuced Liver Injury (DILI): 0.725 AMES Toxicity: 0.162
Rat Oral Acute Toxicity: 0.135 Maximum Recommended Daily Dose: 0.831
Skin Sensitization: 0.929 Carcinogencity: 0.246
Eye Corrosion: 0.004 Eye Irritation: 0.899
Respiratory Toxicity: 0.897
*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
ENC001416 0.382 D0AZ8C 0.387
ENC004820 0.378 D0D4HN 0.314
ENC001961 0.378 D07MGA 0.311
ENC001848 0.333 D06GCK 0.300
ENC001751 0.333 D0Q9ON 0.287
ENC001085 0.327 D01DBQ 0.280
ENC001962 0.321 D0F7CS 0.279
ENC005040 0.321 D09NIB 0.278
ENC002759 0.321 D0U3YB 0.264
ENC005411 0.315 D05HSC 0.263
*Note: the compound similarity was calculated by RDKIT.