Natural Product: ENC001497

NPs Basic Information

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Name
Fallacinol
Molecular Formula C16H12O6
IUPAC Name*
1,8-dihydroxy-3-(hydroxymethyl)-6-methoxyanthracene-9,10-dione
SMILES
COC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO
InChI
InChI=1S/C16H12O6/c1-22-8-4-10-14(12(19)5-8)16(21)13-9(15(10)20)2-7(6-17)3-11(13)18/h2-5,17-19H,6H2,1H3
InChIKey
WJXSYUJKJSOJOG-UHFFFAOYSA-N
Synonyms
Fallacinol; Teloschistin; 569-05-1; 1,8-dihydroxy-3-(hydroxymethyl)-6-methoxyanthracene-9,10-dione; Phallacinol; Chrysazin, 3-(hydroxymethyl)-6-methoxy-; SCHEMBL16225969; DTXSID80205430; CHEBI:144153; 1,8-Dihydroxy-3-(hydroxymethyl)-6-methoxy-9,10-anthracenedione; Anthraquinone, 1,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-; 9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-; NCGC00384926-01!1,8-dihydroxy-3-(hydroxymethyl)-6-methoxyanthracene-9,10-dione
CAS 569-05-1
PubChem CID 3083633
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Anthraquinones

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: 300.26 ALogp: 1.8
HBD: 3 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.667

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.255 MDCK Permeability: 0.00000463
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.649 20% Bioavailability (F20%): 0.233
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 93.83%
Volume Distribution (VD): 0.52 Fu: 8.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.953 CYP1A2-substrate: 0.504
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.465 CYP2C9-substrate: 0.598
CYP2D6-inhibitor: 0.094 CYP2D6-substrate: 0.198
CYP3A4-inhibitor: 0.119 CYP3A4-substrate: 0.04

ADMET: Excretion

Clearance (CL): 5.98 Half-life (T1/2): 0.783

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.03
Drug-inuced Liver Injury (DILI): 0.713 AMES Toxicity: 0.483
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.911
Skin Sensitization: 0.921 Carcinogencity: 0.028
Eye Corrosion: 0.053 Eye Irritation: 0.934
Respiratory Toxicity: 0.789
*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.