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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.