NPs Basic Information
|
Name |
Talaketides A
|
| Molecular Formula | C13H20O5 | |
| IUPAC Name* |
(2-hydroxy-3-methoxy-1,4-dimethyl-5-oxocyclopent-3-en-1-yl)2-methylbutanoate
|
|
| SMILES |
CCC(C)C(=O)OC1(C)C(=O)C(C)=C(OC)C1O
|
|
| InChI |
InChI=1S/C13H20O5/c1-6-7(2)12(16)18-13(4)10(14)8(3)9(17-5)11(13)15/h7,11,15H,6H2,1-5H3/t7-,11-,13+/m0/s1
|
|
| InChIKey |
HASCVSPVPIKYFT-LCHGKGQCSA-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: | 256.3 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.774 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.649 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.185 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.545 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.839 | Plasma Protein Binding (PPB): | 55.08% |
| Volume Distribution (VD): | 0.917 | Fu: | 63.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.823 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.88 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.055 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.112 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.691 |
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ADMET: Excretion
| Clearance (CL): | 8.886 | Half-life (T1/2): | 0.65 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.162 |
| Drug-inuced Liver Injury (DILI): | 0.922 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.849 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.077 | Carcinogencity: | 0.188 |
| Eye Corrosion: | 0.932 | Eye Irritation: | 0.661 |
| Respiratory Toxicity: | 0.752 |
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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 | ||
| ENC004963 |  |
0.607 | D0WY9N |  |
0.276 | ||
| ENC002329 |  |
0.470 | D06WTZ |  |
0.235 | ||
| ENC002328 |  |
0.470 | D0I5HV |  |
0.228 | ||
| ENC003749 |  |
0.392 | D0ZK8H |  |
0.222 | ||
| ENC003040 |  |
0.323 | D0A4JK |  |
0.214 | ||
| ENC002773 |  |
0.308 | D0B9EJ |  |
0.213 | ||
| ENC005367 |  |
0.307 | D0L5FY |  |
0.209 | ||
| ENC003094 |  |
0.307 | D06TQZ |  |
0.208 | ||
| ENC005217 |  |
0.303 | D0E9KA |  |
0.208 | ||
| ENC002815 |  |
0.299 | D0H6VY |  |
0.206 | ||