Natural Product: ENC005391

NPs Basic Information

Download MOL File
Name
6'- O-desmethylcandidusin B
Molecular Formula C19H14O7
IUPAC Name*
3-(3,4-dihydroxyphenyl)-4-methoxydibenzofuran-1,7,8-triol
SMILES
COc1c(-c2ccc(O)c(O)c2)cc(O)c2c1oc1cc(O)c(O)cc12
InChI
InChI=1S/C19H14O7/c1-25-18-9(8-2-3-11(20)12(21)4-8)5-15(24)17-10-6-13(22)14(23)7-16(10)26-19(17)18/h2-7,20-24H,1H3
InChIKey
WWDZIQMPRWVASF-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Phenylbenzofurans
          • Direct Parent: Phenylbenzofurans

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: 354.31 ALogp: 3.8
HBD: 5 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 123.5 Aromatic Rings: 4
Heavy Atoms: 26 QED Weighted: 0.337

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.399 MDCK Permeability: 0.00000711
Pgp-inhibitor: 0.01 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.042 20% Bioavailability (F20%): 0.66
30% Bioavailability (F30%): 0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 93.16%
Volume Distribution (VD): 0.568 Fu: 10.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.954 CYP1A2-substrate: 0.638
CYP2C19-inhibitor: 0.059 CYP2C19-substrate: 0.048
CYP2C9-inhibitor: 0.602 CYP2C9-substrate: 0.725
CYP2D6-inhibitor: 0.069 CYP2D6-substrate: 0.569
CYP3A4-inhibitor: 0.107 CYP3A4-substrate: 0.103

ADMET: Excretion

Clearance (CL): 15.97 Half-life (T1/2): 0.895

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.091
Drug-inuced Liver Injury (DILI): 0.979 AMES Toxicity: 0.722
Rat Oral Acute Toxicity: 0.141 Maximum Recommended Daily Dose: 0.878
Skin Sensitization: 0.95 Carcinogencity: 0.13
Eye Corrosion: 0.004 Eye Irritation: 0.932
Respiratory Toxicity: 0.145
*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.