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: |
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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 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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.062 | Plasma Protein Binding (PPB): | 91.60% |
| Volume Distribution (VD): | 0.923 | Fu: | 8.75% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 7.968 | Half-life (T1/2): | 0.634 |
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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 |
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*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 | ||