NPs Basic Information
|
Name |
1,4-Dihydroxy-3-methoxy-6-methylanthraquinone
|
| Molecular Formula | C16H12O5 | |
| IUPAC Name* |
1,4-dihydroxy-2-methoxy-7-methylanthracene-9,10-dione
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|
| SMILES |
CC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O
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|
| InChI |
InChI=1S/C16H12O5/c1-7-3-4-8-9(5-7)15(19)13-12(14(8)18)10(17)6-11(21-2)16(13)20/h3-6,17,20H,1-2H3
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|
| InChIKey |
IVJVOKCJFGMBTB-UHFFFAOYSA-N
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|
| Synonyms |
1,4-Dihydroxy-3-methoxy-6-methylanthraquinone; 1,4-dihydroxy-2-methoxy-7-methylanthracene-9,10-dione; CHEMBL1224808; SCHEMBL23199031; 1,4-dihydroxy-2-methoxy-7-methylanthraquinone
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|
| CAS | NA | |
| PubChem CID | 12416403 | |
| ChEMBL ID | CHEMBL1224808 |
*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: | 3.6 |
| 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: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.985 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.724 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 99.33% |
| Volume Distribution (VD): | 0.374 | Fu: | 1.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.969 | CYP1A2-substrate: | 0.826 |
| CYP2C19-inhibitor: | 0.572 | CYP2C19-substrate: | 0.139 |
| CYP2C9-inhibitor: | 0.77 | CYP2C9-substrate: | 0.518 |
| CYP2D6-inhibitor: | 0.681 | CYP2D6-substrate: | 0.299 |
| CYP3A4-inhibitor: | 0.577 | CYP3A4-substrate: | 0.142 |
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ADMET: Excretion
| Clearance (CL): | 6.46 | Half-life (T1/2): | 0.278 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.693 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.86 |
| Rat Oral Acute Toxicity: | 0.727 | Maximum Recommended Daily Dose: | 0.922 |
| Skin Sensitization: | 0.817 | Carcinogencity: | 0.893 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.799 |
| Respiratory Toxicity: | 0.49 |
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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 | ||
| ENC000706 |  |
0.727 | D07MGA |  |
0.356 | ||
| ENC002125 |  |
0.652 | D06GCK |  |
0.355 | ||
| ENC002031 |  |
0.583 | D0N1FS |  |
0.327 | ||
| ENC000939 |  |
0.583 | D01XDL |  |
0.325 | ||
| ENC002766 |  |
0.568 | D01XWG |  |
0.311 | ||
| ENC005490 |  |
0.566 | D0Y7PG |  |
0.306 | ||
| ENC003447 |  |
0.562 | D0C9XJ |  |
0.304 | ||
| ENC002107 |  |
0.547 | D07VLY |  |
0.304 | ||
| ENC000362 |  |
0.541 | D03GET |  |
0.292 | ||
| ENC005551 |  |
0.534 | D0K8KX |  |
0.286 | ||