Natural Product: ENC001998

NPs Basic Information

Download MOL File
Name
3,3''-dihydroxy-6'-O-desmethylterphenyllin
Molecular Formula C19H16O7
IUPAC Name*
2,5-bis(3,4-dihydroxyphenyl)-4-methoxybenzene-1,3-diol
SMILES
COC1=C(C(=C(C=C1C2=CC(=C(C=C2)O)O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C19H16O7/c1-26-19-11(9-2-4-12(20)14(22)6-9)8-16(24)17(18(19)25)10-3-5-13(21)15(23)7-10/h2-8,20-25H,1H3
InChIKey
VKBPMLDNIWHWKC-UHFFFAOYSA-N
Synonyms
3,3''-dihydroxy-6'-O-desmethylterphenyllin; CHEMBL465798; CHEBI:67401; BDBM50347541; 3,3''-Dihydroxy-5'-O-desmethylterphenyllin; Q27135863; 2,5-bis(3,4-dihydroxyphenyl)-4-methoxybenzene-1,3-diol; 3'-Methoxy-1,1':4',1''-terphenyl-2',3,3'',4,4'',6'-hexol
CAS NA
PubChem CID 10316213
ChEMBL ID CHEMBL465798
*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: 356.3 ALogp: 3.0
HBD: 6 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 131.0 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.391

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.635 MDCK Permeability: 0.00000706
Pgp-inhibitor: 0.013 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.038 20% Bioavailability (F20%): 0.972
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 97.32%
Volume Distribution (VD): 0.489 Fu: 3.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.88 CYP1A2-substrate: 0.362
CYP2C19-inhibitor: 0.092 CYP2C19-substrate: 0.043
CYP2C9-inhibitor: 0.603 CYP2C9-substrate: 0.548
CYP2D6-inhibitor: 0.109 CYP2D6-substrate: 0.516
CYP3A4-inhibitor: 0.155 CYP3A4-substrate: 0.108

ADMET: Excretion

Clearance (CL): 14.135 Half-life (T1/2): 0.871

ADMET: Toxicity

hERG Blockers: 0.247 Human Hepatotoxicity (H-HT): 0.056
Drug-inuced Liver Injury (DILI): 0.948 AMES Toxicity: 0.666
Rat Oral Acute Toxicity: 0.094 Maximum Recommended Daily Dose: 0.103
Skin Sensitization: 0.949 Carcinogencity: 0.052
Eye Corrosion: 0.003 Eye Irritation: 0.934
Respiratory Toxicity: 0.073
*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
ENC005040 0.813 D0K8KX 0.440
ENC002756 0.750 D04AIT 0.402
ENC002758 0.608 D0U3YB 0.394
ENC005039 0.607 D0AZ8C 0.331
ENC005391 0.607 D06GCK 0.321
ENC002755 0.551 D07MGA 0.320
ENC002759 0.549 D0KN2M 0.293
ENC002757 0.549 D08LFZ 0.290
ENC002471 0.521 D0J7RK 0.279
ENC002475 0.469 D00KRE 0.272
*Note: the compound similarity was calculated by RDKIT.