Natural Product: ENC001497

NPs Basic Information

Download MOL File
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

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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002229 0.812 D07MGA 0.330
ENC001058 0.773 D0N1FS 0.304
ENC000362 0.773 D0AZ8C 0.285
ENC000913 0.765 D04AIT 0.283
ENC005602 0.739 D06GCK 0.277
ENC001971 0.739 D0K8KX 0.277
ENC000966 0.653 D0R3JB 0.271
ENC005227 0.648 D0C9XJ 0.258
ENC000930 0.648 D07VLY 0.258
ENC000336 0.630 D0U0OT 0.250
*Note: the compound similarity was calculated by RDKIT.