NPs Basic Information
|
Name |
Talaketides B
|
| Molecular Formula | C9H12O5 | |
| IUPAC Name* |
4-acetyl-4,5-dihydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
|
|
| SMILES |
COC1=CC(=O)C(C)(O)C1(O)C(C)=O
|
|
| InChI |
InChI=1S/C9H12O5/c1-5(10)9(13)7(14-3)4-6(11)8(9,2)12/h4,12-13H,1-3H3/t8-,9-/m1/s1
|
|
| InChIKey |
BLVIHWFDGFECBZ-RKDXNWHRSA-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: | 200.19 | ALogp: | -0.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.636 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.968 | MDCK Permeability: | 0.00005490 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.043 |
| Human Intestinal Absorption (HIA): | 0.048 | 20% Bioavailability (F20%): | 0.05 |
| 30% Bioavailability (F30%): | 0.038 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.911 | Plasma Protein Binding (PPB): | 25.33% |
| Volume Distribution (VD): | 0.583 | Fu: | 71.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.948 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.863 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.054 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.089 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.898 |
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ADMET: Excretion
| Clearance (CL): | 1.706 | Half-life (T1/2): | 0.657 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.734 |
| Drug-inuced Liver Injury (DILI): | 0.622 | AMES Toxicity: | 0.126 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.21 | Carcinogencity: | 0.199 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.174 |
| Respiratory Toxicity: | 0.048 |
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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 | ||
| ENC002328 |  |
0.387 | D0P0HT |  |
0.230 | ||
| ENC002329 |  |
0.387 | D0I2SD |  |
0.226 | ||
| ENC005217 |  |
0.364 | D04GJN |  |
0.226 | ||
| ENC004965 |  |
0.360 | D06AEO |  |
0.218 | ||
| ENC004966 |  |
0.360 | D0G6AB |  |
0.213 | ||
| ENC005025 |  |
0.347 | D02CNR |  |
0.204 | ||
| ENC005579 |  |
0.320 | D0H6VY |  |
0.203 | ||
| ENC004059 |  |
0.303 | D0I5DS |  |
0.200 | ||
| ENC004167 |  |
0.302 | D08PIQ |  |
0.200 | ||
| ENC004168 |  |
0.302 | D0U4VT |  |
0.200 | ||