NPs Basic Information
|
Name |
Talaketides E
|
| Molecular Formula | C9H14O4 | |
| IUPAC Name* |
5,6-dihydroxy-3-methoxy-4,6-dimethylcyclohex-2-en-1-one
|
|
| SMILES |
COC1=CC(=O)C(C)(O)C(O)C1C
|
|
| InChI |
InChI=1S/C9H14O4/c1-5-6(13-3)4-7(10)9(2,12)8(5)11/h4-5,8,11-12H,1-3H3/t5-,8+,9-/m0/s1
|
|
| InChIKey |
XRDQFIXWMBHQBO-NGESMGFYSA-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: | 186.21 | ALogp: | -0.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.616 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.856 | MDCK Permeability: | 0.00004900 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.918 |
| Human Intestinal Absorption (HIA): | 0.051 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.859 | Plasma Protein Binding (PPB): | 24.11% |
| Volume Distribution (VD): | 0.725 | Fu: | 72.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.373 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.841 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.139 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.16 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.28 |
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ADMET: Excretion
| Clearance (CL): | 3.572 | Half-life (T1/2): | 0.836 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.203 |
| Drug-inuced Liver Injury (DILI): | 0.669 | AMES Toxicity: | 0.327 |
| Rat Oral Acute Toxicity: | 0.268 | Maximum Recommended Daily Dose: | 0.196 |
| Skin Sensitization: | 0.867 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.168 | Eye Irritation: | 0.774 |
| Respiratory Toxicity: | 0.964 |
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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 | ||
| ENC004966 |  |
1.000 | D0L2LS |  |
0.210 | ||
| ENC004964 |  |
0.692 | D0P0HT |  |
0.207 | ||
| ENC005579 |  |
0.455 | D0K7LU |  |
0.206 | ||
| ENC004166 |  |
0.447 | D08PIQ |  |
0.205 | ||
| ENC004165 |  |
0.447 | D0G6AB |  |
0.203 | ||
| ENC004168 |  |
0.426 | D0CW1P |  |
0.200 | ||
| ENC004167 |  |
0.426 | D0FL5V |  |
0.200 | ||
| ENC001525 |  |
0.413 | D03HYX |  |
0.200 | ||
| ENC005472 |  |
0.413 | D07DVK |  |
0.200 | ||
| ENC004962 |  |
0.360 | D0IT2G |  |
0.200 | ||