NPs Basic Information
|
Name |
(S)-2,5-dihydroxy-2-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione
|
| Molecular Formula | C15H14O4 | |
| IUPAC Name* |
(3S)-3,8-dihydroxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
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|
| SMILES |
C[C@@]1(CCC2=C(C1)C(=O)C3=C(C2=O)C(=CC=C3)O)O
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|
| InChI |
InChI=1S/C15H14O4/c1-15(19)6-5-8-10(7-15)13(17)9-3-2-4-11(16)12(9)14(8)18/h2-4,16,19H,5-7H2,1H3/t15-/m0/s1
|
|
| InChIKey |
UMDRSNSHWZXDOT-HNNXBMFYSA-N
|
|
| Synonyms |
(S)-2,5-dihydroxy-2-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione
|
|
| CAS | NA | |
| PubChem CID | 146682562 | |
| 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: | 258.27 | ALogp: | 1.9 |
| 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: | 0.75 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.166 | MDCK Permeability: | 0.00001060 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.837 |
| 30% Bioavailability (F30%): | 0.909 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 96.53% |
| Volume Distribution (VD): | 0.69 | Fu: | 7.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.965 | CYP1A2-substrate: | 0.54 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.07 |
| CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.739 |
| CYP2D6-inhibitor: | 0.082 | CYP2D6-substrate: | 0.126 |
| CYP3A4-inhibitor: | 0.273 | CYP3A4-substrate: | 0.142 |
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ADMET: Excretion
| Clearance (CL): | 7.852 | Half-life (T1/2): | 0.867 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.685 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.67 |
| Skin Sensitization: | 0.918 | Carcinogencity: | 0.802 |
| Eye Corrosion: | 0.044 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.834 |
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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 | ||
| ENC000880 |  |
0.453 | D0H6QU |  |
0.313 | ||
| ENC000337 |  |
0.444 | D0A3ZU |  |
0.289 | ||
| ENC000941 |  |
0.442 | D0H1AR |  |
0.283 | ||
| ENC004888 |  |
0.437 | D08NQZ |  |
0.283 | ||
| ENC000087 |  |
0.437 | D01XWG |  |
0.281 | ||
| ENC004048 |  |
0.420 | D0Q5NX |  |
0.280 | ||
| ENC004794 |  |
0.406 | D03GET |  |
0.275 | ||
| ENC006124 |  |
0.406 | D07VLY |  |
0.274 | ||
| ENC004828 |  |
0.397 | D0C9XJ |  |
0.274 | ||
| ENC005363 |  |
0.375 | D01XDL |  |
0.271 | ||