NPs Basic Information
|
Name |
(4R)-4,8-dihydroxy-atetralone
|
| Molecular Formula | C11H12O2 | |
| IUPAC Name* |
4-hydroxy-8-methyl-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
Cc1cccc2c1C(=O)CCC2O
|
|
| InChI |
InChI=1S/C11H12O2/c1-7-3-2-4-8-9(12)5-6-10(13)11(7)8/h2-4,9,12H,5-6H2,1H3/t9-/m1/s1
|
|
| InChIKey |
NNOQVWQUOGXKCB-SECBINFHSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 176.21 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.659 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.487 | MDCK Permeability: | 0.00001950 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.605 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.041 |
| 30% Bioavailability (F30%): | 0.901 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.941 | Plasma Protein Binding (PPB): | 41.14% |
| Volume Distribution (VD): | 1.094 | Fu: | 54.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.531 | CYP1A2-substrate: | 0.923 |
| CYP2C19-inhibitor: | 0.226 | CYP2C19-substrate: | 0.751 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.647 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.805 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.417 |
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ADMET: Excretion
| Clearance (CL): | 6.673 | Half-life (T1/2): | 0.455 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.091 |
| Drug-inuced Liver Injury (DILI): | 0.214 | AMES Toxicity: | 0.645 |
| Rat Oral Acute Toxicity: | 0.69 | Maximum Recommended Daily Dose: | 0.539 |
| Skin Sensitization: | 0.188 | Carcinogencity: | 0.77 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.628 |
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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 | ||
| ENC002649 |  |
0.714 | D0WO8W |  |
0.284 | ||
| ENC004791 |  |
0.714 | D0A3ZU |  |
0.264 | ||
| ENC002252 |  |
0.714 | D0R8PX |  |
0.262 | ||
| ENC005395 |  |
0.714 | D09RHQ |  |
0.260 | ||
| ENC002027 |  |
0.714 | D01PJR |  |
0.259 | ||
| ENC005241 |  |
0.714 | D0TY5N |  |
0.259 | ||
| ENC002458 |  |
0.705 | D0Q5MQ |  |
0.257 | ||
| ENC006049 |  |
0.574 | D0O2EM |  |
0.257 | ||
| ENC006048 |  |
0.574 | D00ZFP |  |
0.257 | ||
| ENC006142 |  |
0.556 | D06OMW |  |
0.254 | ||