Natural Product: ENC002756

NPs Basic Information

Download MOL File
Name
3-hydroxy-6'-O-desmethylterphenyllin
Molecular Formula C19H16O6
IUPAC Name*
2-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4-methoxybenzene-1,3-diol
SMILES
COC1=C(C(=C(C=C1C2=CC=C(C=C2)O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C19H16O6/c1-25-19-13(10-2-5-12(20)6-3-10)9-16(23)17(18(19)24)11-4-7-14(21)15(22)8-11/h2-9,20-24H,1H3
InChIKey
ATMBBZRMOGOHOQ-UHFFFAOYSA-N
Synonyms
CHEMBL1801783; CHEBI:67400; 3-hydroxy-6'-O-desmethylterphenyllin; 3''-Hydroxy-5'-O-desmethylterphenyllin; DTXSID201210321; BDBM50347540; Q27135862; 3'-Methoxy-1,1':4',1''-terphenyl-2',3,4,4'',6'-pentol; 3'-Methoxy[1,1':4',1''-terphenyl]-2',3,4,4'',6'-pentol; 1299485-91-8
CAS 1299485-91-8
PubChem CID 53262758
ChEMBL ID CHEMBL1801783
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Terphenyls
          • Direct Parent: P-terphenyls

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: 340.3 ALogp: 3.4
HBD: 5 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 110.0 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.455

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.228 MDCK Permeability: 0.00000852
Pgp-inhibitor: 0.015 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.958
30% Bioavailability (F30%): 0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.007 Plasma Protein Binding (PPB): 99.40%
Volume Distribution (VD): 0.537 Fu: 1.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.924 CYP1A2-substrate: 0.375
CYP2C19-inhibitor: 0.315 CYP2C19-substrate: 0.048
CYP2C9-inhibitor: 0.64 CYP2C9-substrate: 0.817
CYP2D6-inhibitor: 0.443 CYP2D6-substrate: 0.797
CYP3A4-inhibitor: 0.295 CYP3A4-substrate: 0.182

ADMET: Excretion

Clearance (CL): 11.635 Half-life (T1/2): 0.844

ADMET: Toxicity

hERG Blockers: 0.223 Human Hepatotoxicity (H-HT): 0.042
Drug-inuced Liver Injury (DILI): 0.933 AMES Toxicity: 0.665
Rat Oral Acute Toxicity: 0.205 Maximum Recommended Daily Dose: 0.044
Skin Sensitization: 0.93 Carcinogencity: 0.1
Eye Corrosion: 0.003 Eye Irritation: 0.923
Respiratory Toxicity: 0.084
*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
ENC005039 0.808 D0K8KX 0.449
ENC001998 0.750 D04AIT 0.411
ENC002755 0.744 D0J7RK 0.365
ENC005040 0.663 D06KYN 0.354
ENC002452 0.600 D0U3YB 0.344
ENC000826 0.598 D0AZ8C 0.336
ENC002759 0.598 D07MGA 0.327
ENC002757 0.598 D06GCK 0.314
ENC002776 0.567 D06TJJ 0.306
ENC005038 0.563 D04XEG 0.300
*Note: the compound similarity was calculated by RDKIT.