NPs Basic Information

Name
Acetylquestinol
Molecular Formula C18H14O7
IUPAC Name*
(4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate
SMILES
CC(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O
InChI
InChI=1S/C18H14O7/c1-8(19)25-7-9-3-11-15(13(21)4-9)18(23)16-12(17(11)22)5-10(20)6-14(16)24-2/h3-6,20-21H,7H2,1-2H3
InChIKey
FRNSWADJUOTJFG-UHFFFAOYSA-N
Synonyms
Acetylquestinol
CAS NA
PubChem CID 139590835
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Hydroxyanthraquinones

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: 342.3 ALogp: 2.4
HBD: 2 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 110.0 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.704

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.965 MDCK Permeability: 0.00001670
Pgp-inhibitor: 0.03 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.065 20% Bioavailability (F20%): 0.064
30% Bioavailability (F30%): 0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.062 Plasma Protein Binding (PPB): 91.60%
Volume Distribution (VD): 0.923 Fu: 8.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.93 CYP1A2-substrate: 0.63
CYP2C19-inhibitor: 0.115 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.583 CYP2C9-substrate: 0.459
CYP2D6-inhibitor: 0.433 CYP2D6-substrate: 0.199
CYP3A4-inhibitor: 0.744 CYP3A4-substrate: 0.166

ADMET: Excretion

Clearance (CL): 7.968 Half-life (T1/2): 0.634

ADMET: Toxicity

hERG Blockers: 0.05 Human Hepatotoxicity (H-HT): 0.059
Drug-inuced Liver Injury (DILI): 0.931 AMES Toxicity: 0.837
Rat Oral Acute Toxicity: 0.132 Maximum Recommended Daily Dose: 0.692
Skin Sensitization: 0.102 Carcinogencity: 0.196
Eye Corrosion: 0.003 Eye Irritation: 0.856
Respiratory Toxicity: 0.042
*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
ENC000913 0.753 D0N1FS 0.396
ENC003815 0.725 D07MGA 0.330
ENC000939 0.712 D01XWG 0.305
ENC005602 0.707 D06GCK 0.305
ENC001971 0.707 D0C9XJ 0.299
ENC002031 0.689 D07VLY 0.299
ENC005489 0.684 D0AZ8C 0.277
ENC001058 0.582 D01XDL 0.267
ENC001497 0.580 D09DHY 0.265
ENC002229 0.565 D0T8EH 0.261
*Note: the compound similarity was calculated by RDKIT.