NPs Basic Information
|
Name |
Isotorquatone
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
2-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)butan-1-one
|
|
| SMILES |
CCC(C)C(=O)C1=C(C(=C(C(=C1OC)C)OC)C)OC
|
|
| InChI |
InChI=1S/C16H24O4/c1-8-9(2)13(17)12-15(19-6)10(3)14(18-5)11(4)16(12)20-7/h9H,8H2,1-7H3
|
|
| InChIKey |
NPBLAHCDLPLESG-UHFFFAOYSA-N
|
|
| Synonyms |
isotorquatone; Q67879968
|
|
| CAS | NA | |
| PubChem CID | 91748026 | |
| 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: | 280.36 | ALogp: | 3.6 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.729 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.576 | MDCK Permeability: | 0.00001880 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.023 |
| 30% Bioavailability (F30%): | 0.093 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.312 | Plasma Protein Binding (PPB): | 95.05% |
| Volume Distribution (VD): | 1.024 | Fu: | 2.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.743 | CYP1A2-substrate: | 0.957 |
| CYP2C19-inhibitor: | 0.67 | CYP2C19-substrate: | 0.934 |
| CYP2C9-inhibitor: | 0.366 | CYP2C9-substrate: | 0.765 |
| CYP2D6-inhibitor: | 0.04 | CYP2D6-substrate: | 0.852 |
| CYP3A4-inhibitor: | 0.768 | CYP3A4-substrate: | 0.868 |
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ADMET: Excretion
| Clearance (CL): | 3.873 | Half-life (T1/2): | 0.135 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.084 |
| Drug-inuced Liver Injury (DILI): | 0.1 | AMES Toxicity: | 0.049 |
| Rat Oral Acute Toxicity: | 0.399 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.35 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.684 |
| Respiratory Toxicity: | 0.108 |
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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 | ||
| ENC001374 |  |
0.443 | D0WY9N |  |
0.333 | ||
| ENC005336 |  |
0.397 | D0L5FY |  |
0.279 | ||
| ENC004139 |  |
0.364 | D0B1IP |  |
0.258 | ||
| ENC001379 |  |
0.358 | D09DHY |  |
0.257 | ||
| ENC004963 |  |
0.333 | D0T4WA |  |
0.257 | ||
| ENC005314 |  |
0.321 | D0G4KG |  |
0.250 | ||
| ENC004141 |  |
0.316 | D0A8FB |  |
0.250 | ||
| ENC003749 |  |
0.313 | D0Q4YI |  |
0.247 | ||
| ENC004226 |  |
0.311 | D02LZB |  |
0.245 | ||
| ENC004961 |  |
0.307 | D01XNB |  |
0.240 | ||