NPs Basic Information
|
Name |
Anthraquinone, 1,4-dihydroxy-6-methyl-
|
| Molecular Formula | C15H10O4 | |
| IUPAC Name* |
1,4-dihydroxy-6-methylanthracene-9,10-dione
|
|
| SMILES |
CC1=CC2=C(C=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O
|
|
| InChI |
InChI=1S/C15H10O4/c1-7-2-3-8-9(6-7)15(19)13-11(17)5-4-10(16)12(13)14(8)18/h2-6,16-17H,1H3
|
|
| InChIKey |
JKVKLDWULQJCIS-UHFFFAOYSA-N
|
|
| Synonyms |
14569-42-7; 1,4-Dihydroxy-6-methylanthracene-9,10-dione; 6-Methylquinizarin; 6-methyl-quinizarin; Anthraquinone, 1,4-dihydroxy-6-methyl-; SCHEMBL375798; DTXSID80932673; 6-methyl-1,4-dihydroxyanthraquinone; ZINC13334388
|
|
| CAS | 14569-42-7 | |
| PubChem CID | 11230545 | |
| 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: | 254.24 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.605 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.916 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.036 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.929 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.026 | Plasma Protein Binding (PPB): | 99.77% |
| Volume Distribution (VD): | 0.362 | Fu: | 1.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.232 |
| CYP2C19-inhibitor: | 0.248 | CYP2C19-substrate: | 0.102 |
| CYP2C9-inhibitor: | 0.575 | CYP2C9-substrate: | 0.416 |
| CYP2D6-inhibitor: | 0.59 | CYP2D6-substrate: | 0.289 |
| CYP3A4-inhibitor: | 0.497 | CYP3A4-substrate: | 0.125 |
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ADMET: Excretion
| Clearance (CL): | 5.056 | Half-life (T1/2): | 0.377 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.342 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.837 |
| Rat Oral Acute Toxicity: | 0.701 | Maximum Recommended Daily Dose: | 0.93 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.766 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.95 |
| Respiratory Toxicity: | 0.516 |
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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 | ||
| ENC002239 |  |
0.652 | D0R3JB |  |
0.352 | ||
| ENC000337 |  |
0.576 | D0Y7PG |  |
0.342 | ||
| ENC000087 |  |
0.522 | D03GET |  |
0.333 | ||
| ENC004888 |  |
0.522 | D08FPM |  |
0.317 | ||
| ENC003447 |  |
0.473 | D08LFZ |  |
0.312 | ||
| ENC000094 |  |
0.472 | D04AIT |  |
0.310 | ||
| ENC000362 |  |
0.453 | D0K8KX |  |
0.302 | ||
| ENC000706 |  |
0.453 | D00KRE |  |
0.302 | ||
| ENC002296 |  |
0.452 | D0N1FS |  |
0.302 | ||
| ENC002766 |  |
0.442 | D07MGA |  |
0.299 | ||