NPs Basic Information
|
Name |
Questin
|
| Molecular Formula | C16H12O5 | |
| IUPAC Name* |
1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione
|
|
| SMILES |
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O
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|
| InChI |
InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3
|
|
| InChIKey |
UUNPIWCQMVNINR-UHFFFAOYSA-N
|
|
| Synonyms |
Questin; 3774-64-9; 1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione; Emodin-8-methyl ether; CHEBI:16200; 7Z6321X03I; 9,10-Anthracenedione,1,6-dihydroxy-8-methoxy-3-methyl-; 1,6-dihydroxy-8-methoxy-3-methylanthraquinone; 1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone; 3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione; 1,6-dihydroxy-3-methyl-8-(methyloxy)anthracene-9,10-dione; UNII-7Z6321X03I; 9,10-Anthracenedione, 1,6-dihydroxy-8-methoxy-3-methyl-; Emodin 8-O-methylether; Questin_120240; CHEMBL453315; SCHEMBL15676283; DTXSID30191177; HY-137990; CS-0143542; C01448; 1,6-Dihydroxy-8-methoxy-3-methyl-anthraquinone; Q27098581; 1,6-dihydroxy-8-methoxy-3-methyl-anthracene-9,10-dione
|
|
| CAS | 3774-64-9 | |
| PubChem CID | 160717 | |
| ChEMBL ID | CHEMBL453315 |
*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: | 284.26 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.717 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.004 | MDCK Permeability: | 0.00001520 |
| Pgp-inhibitor: | 0.022 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.07 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.064 | Plasma Protein Binding (PPB): | 97.26% |
| Volume Distribution (VD): | 0.49 | Fu: | 1.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.847 |
| CYP2C19-inhibitor: | 0.145 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.565 | CYP2C9-substrate: | 0.65 |
| CYP2D6-inhibitor: | 0.393 | CYP2D6-substrate: | 0.271 |
| CYP3A4-inhibitor: | 0.684 | CYP3A4-substrate: | 0.16 |
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ADMET: Excretion
| Clearance (CL): | 10.931 | Half-life (T1/2): | 0.315 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.052 |
| Drug-inuced Liver Injury (DILI): | 0.915 | AMES Toxicity: | 0.814 |
| Rat Oral Acute Toxicity: | 0.189 | Maximum Recommended Daily Dose: | 0.925 |
| Skin Sensitization: | 0.208 | Carcinogencity: | 0.263 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.961 |
| Respiratory Toxicity: | 0.104 |
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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 | ||
| ENC002031 |  |
0.932 | D07MGA |  |
0.372 | ||
| ENC000913 |  |
0.773 | D0N1FS |  |
0.354 | ||
| ENC000094 |  |
0.762 | D06GCK |  |
0.326 | ||
| ENC000362 |  |
0.754 | D04AIT |  |
0.292 | ||
| ENC005602 |  |
0.746 | D0AZ8C |  |
0.292 | ||
| ENC001971 |  |
0.746 | D0K8KX |  |
0.286 | ||
| ENC005489 |  |
0.718 | D01XWG |  |
0.280 | ||
| ENC003915 |  |
0.712 | D07VLY |  |
0.273 | ||
| ENC002107 |  |
0.706 | D0C9XJ |  |
0.273 | ||
| ENC005490 |  |
0.700 | D01XDL |  |
0.250 | ||